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10034-99-8 molecular structure
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1H-1,2,4-triazol-3-amine

ChemBase ID: 76880
Molecular Formular: C2H4N4
Molecular Mass: 84.07996
Monoisotopic Mass: 84.04359615
SMILES and InChIs

SMILES:
n1c(nc[nH]1)N
Canonical SMILES:
Nc1n[nH]cn1
InChI:
InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
InChIKey:
KLSJWNVTNUYHDU-UHFFFAOYSA-N

Cite this record

CBID:76880 http://www.chembase.cn/molecule-76880.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-1,2,4-triazol-3-amine
4H-1,2,4-triazol-3-amine
1H-1,2,4-triazol-5-amine
IUPAC Traditional name
amitrole
ATA
2-amino-1,3,4-triazole
5-amino-1H-1,2,4-triazole
Synonyms
1H-1,2,4-triazol-3-amine
1,2,4-Triazol-3-amine
3-Amino-1,2,4-triazole
Amitrol
Sulfuric Acid Magnesium Salt (1:1)
Epsom Salts
MAGNESIUM SULFATE HEPTAHYDRATE USP GRADE
3-Amino-s-triazole
(4H-1,2,4-Triazol-3-yl)amine
1H-1,2,4-Triazolamine
3-Aminotriazole
5-Amino-1,2,4-triazole
5-Amino-1H-1,2,4-triazole
AT
Amerol
Amitrol 90
Amitrol T
Amizol
Azaplant
Azolan
Cytrol
Cytrole
ENT 25445
Herbizole
Maxata
NSC 34809
NSC 7243
TMG
Weedazol
Amitrole
1H-1,2,4-Triazol-5-amine
1H-1,2,4-Triazol-3-amine
Amitrol
3-Amino-1H-1,2,4-triazole
Amitrole
1H-1,2,3-Triazol-3-amine
Aminotriazole
ATA
3-AMINO-1,2,4-TRIAZOLE
3-AT
3-Amino-1,2,4-triazole
3-Amino-1H-1,2,4-triazole
4H-[1,2,4]Triazol-3-ylamine
3-氨基-1,2,4-三唑
杀草强
3-氨基-1,2,4-三氮唑
杀草强
3-氨基-1,2,4-三唑
CAS Number
10034-99-8
61-82-5
EC Number
231-104-6
200-521-5
MDL Number
MFCD00005230
Beilstein Number
107687
Merck Index
14489
PubChem SID
24868775
162041782
24891312
PubChem CID
1639
CHEBI ID
40036
CHEMBL
232801
Chemspider ID
1577
KEGG ID
C11261
Unique Ingredient Identifier
ZF80H5GXUF
Wikipedia Title
3-Amino-1,2,4-triazole

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.105708  H Acceptors
H Donor LogD (pH = 5.5) -0.5595978 
LogD (pH = 7.4) -0.5592352  Log P -0.5592298 
Molar Refractivity 23.5659 cm3 Polarizability 7.4636416 Å3
Polar Surface Area 67.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
280 gm/liter in water expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
147-153°C expand Show data source
148 - 150°C expand Show data source
149-153°C expand Show data source
150-153 °C(lit.) expand Show data source
155-157°C expand Show data source
157 - 159 °C expand Show data source
157 - 159 °C expand Show data source
157-159°C expand Show data source
ca. 150 - 200 °C with decomposition (hydrated salt MgSO4) expand Show data source
Flash Point
Nonflammable expand Show data source
Auto Ignition Point
> 225 °C expand Show data source
Density
1.138 expand Show data source
1.138 g/mol expand Show data source
ca. 1.68 g/cm3 (hydrated salt MgSO4) expand Show data source
Vapor Pressure
< 0.1 mm Hg @ 20 deg C expand Show data source
5.79E-7 hPa at 20 °C expand Show data source
Vapor Density
< 0.01 g/L expand Show data source
Hydrophobicity(logP)
-0.923 expand Show data source
Storage Condition
0°C expand Show data source
-20°C Freezer expand Show data source
Room Temperature (15-30°C) expand Show data source
Storage Warning
Harmful/Teratogenic expand Show data source
RTECS
OM4508000 expand Show data source
XZ3850000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
UN3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
48/22-51/53-63 expand Show data source
63-48/22-51/53 expand Show data source
R:40-48/22-51/53 expand Show data source
R48/22 R51/53 R63 expand Show data source
Safety Statements
13-36/37-61 expand Show data source
S:36-37-61 expand Show data source
S2 S13 S36/37 S61 expand Show data source
EU Classification
M7 expand Show data source
EU Hazard Identification Number
13 expand Show data source
Emergency Response Guidebook(ERG) Number
171 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H361d-H373-H411 expand Show data source
H361-H373-H411 expand Show data source
GHS Precautionary statements
P260-P281-P273-P308+P313-P405-P501A expand Show data source
P273-P281 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~95% (TLC) expand Show data source
95% expand Show data source
96% expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
USP expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C2H4N4 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02102230 external link
Crystals
Heptahydrate
MP Biomedicals - 02100647 external link
Detection of amino acid oxidase.
MP Biomedicals - 05213127 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - A81609 external link
Packaging
25 g in glass bottle
Sigma Aldrich - A8056 external link
Application
Reagent for the determination of tryptophan in proteins.
包装
10, 25, 100 g in glass bottle
Sigma Aldrich - 45324 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Toronto Research Chemicals - A633380 external link
Herbicide; plant regulator.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Wilson, V., et al.: Toxicol. Sci., 66, 69 (2002)
  • • Laville, N., et al.: Toxicology, 228, 98 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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