Basic information
- CAS
1247616-92-7- Standard SMILES
Cc1nc(N)n(-c2ccc(C#N)cc2)n1- InChIKey
VAFTWFWGBQBSNV-UHFFFAOYSA-N- Molecular formula
- C10H9N5
- Average molar mass
- 199.21 g/mol
- Monoisotopic mass
- 199.08579531
Names & identifiers
- Preferred name
- 4-(5-amino-3-methyl-1H-1,2,4-triazol-1-yl)benzonitrile
- IUPAC
- 4-(5-amino-3-methyl-1,2,4-triazol-1-yl)benzonitrile
- English name
- 4-(5-amino-3-methyl-1H-1,2,4-triazol-1-yl)benzonitrile
- Molecular formula
- C10H9N5
- Molecular weight
- 199.21
Names & synonyms
4-(5-amino-3-methyl-1H-1,2,4-triazol-1-yl)benzonitrile1247616-92-7RefChem:514673830-662-34-(5-amino-3-methyl-1,2,4-triazol-1-yl)benzonitrileXZB61692AKOS011974082CS-0262343EN300-82182Z995040822Benzonitrile, 4-(5-amino-3-methyl-1H-1,2,4-triazol-1-yl)-
Database identifiers
- CAS
1247616-92-7- PubChem CID
- 53621389
- EC Number
- 830-662-3
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 80.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 262
Physicochemical properties
- Boiling point
- 468.1 · 468.1±47.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 3.42 · 3.42±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H332-H312-H335-H319-H315
- Precautionary statements
- 261 · P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H332-H312-H335-H319-H315
- Precautionary statements
- P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Suppliers1 total
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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