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7681-99-4 molecular structure
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5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

ChemBase ID: 138231
Molecular Formular: C7H8N4
Molecular Mass: 148.16522
Monoisotopic Mass: 148.07489628
SMILES and InChIs

SMILES:
Cc1cc(n2c(n1)ncn2)C
Canonical SMILES:
Cc1cc(C)n2c(n1)ncn2
InChI:
InChI=1S/C7H8N4/c1-5-3-6(2)11-7(10-5)8-4-9-11/h3-4H,1-2H3
InChIKey:
WXVQCFALDUVKSC-UHFFFAOYSA-N

Cite this record

CBID:138231 http://www.chembase.cn/molecule-138231.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
IUPAC Traditional name
5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
Synonyms
5,7-Dimethyl-1,3,4-triazaindolizine
5,7-Dimethyl-s-triazolo[1,5-a]pyrimidine
5,7-二甲基-1,3,4-三氮吲哚利嗪
CAS Number
7681-99-4
MDL Number
MFCD00005556
PubChem SID
162232489
24893568
PubChem CID
24356

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D189790 external link Add to cart Please log in.
Data Source Data ID
PubChem 24356 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5434827  LogD (pH = 7.4) 0.5434841 
Log P 0.5434841  Molar Refractivity 53.3461 cm3
Polarizability 15.0582 Å3 Polar Surface Area 43.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
136-139 °C(lit.) expand Show data source
RTECS
XZ5750000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36/37/38-43 expand Show data source
Safety Statements
36/37/39 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H317-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C7H8N4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D189790 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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