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28711-29-7 molecular structure
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2-(1H-1,2,4-triazol-1-yl)acetic acid

ChemBase ID: 17604
Molecular Formular: C4H5N3O2
Molecular Mass: 127.1014
Monoisotopic Mass: 127.03817642
SMILES and InChIs

SMILES:
n1(cncn1)CC(=O)O
Canonical SMILES:
OC(=O)Cn1cncn1
InChI:
InChI=1S/C4H5N3O2/c8-4(9)1-7-3-5-2-6-7/h2-3H,1H2,(H,8,9)
InChIKey:
RXDBSQXFIWBJSR-UHFFFAOYSA-N

Cite this record

CBID:17604 http://www.chembase.cn/molecule-17604.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-1,2,4-triazol-1-yl)acetic acid
IUPAC Traditional name
1,2,4-triazol-1-ylacetic acid
Synonyms
[1,2,4]Triazol-1-yl-acetic acid
(1H-1,2,4-Triazol-1-yl)acetic acid
1H-1,2,4-Triazol-1-ylacetic acid
1H-1,2,4-Triazole-1-acetic acid
1H-1,2,4-三唑-1-乙酸
CAS Number
28711-29-7
MDL Number
MFCD00036051
PubChem SID
160980911
PubChem CID
1810180

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.194994  H Acceptors
H Donor LogD (pH = 5.5) -3.2961607 
LogD (pH = 7.4) -4.2852464  Log P -1.2627583 
Molar Refractivity 40.2201 cm3 Polarizability 10.630646 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
199 - 201°C expand Show data source
201-205°C expand Show data source
Partition Coefficient
-1.723 expand Show data source
Hydrophobicity(logP)
-0.653 expand Show data source
Storage Warning
Corrosive expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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