5-Amino-2-phenyl-2H-1,2,3-triazole-4-carboxamide
Basic information
- CAS
103752-72-3- Standard SMILES
NC(=O)c1nn(-c2ccccc2)nc1N- InChIKey
LLMDNAOXHXCIOB-UHFFFAOYSA-N- Molecular formula
- C9H9N5O
- Average molar mass
- 203.2 g/mol
- Monoisotopic mass
- 203.08070993
Names & identifiers
- Preferred name
- 5-Amino-2-phenyl-2H-1,2,3-triazole-4-carboxamide
- IUPAC
- 5-amino-2-phenyltriazole-4-carboxamide
- English name
- 5-Amino-2-phenyl-2H-1,2,3-triazole-4-carboxamide
- Molecular formula
- C9H9N5O
- Molecular weight
- 203.2
Names & synonyms
5-Amino-2-phenyl-2H-1,2,3-triazole-4-carboxamide103752-72-3DTXSID00346031RefChem:300987DTXCID902971045-amino-2-phenyltriazole-4-carboxamideMLS000061888MFCD022181665-amino-2-phenyl-triazole-4-carboxamideSMR0000707485-amino-2-phenyl-1,2,3-triazole-4-carboxamideOprea1_772728
Show more names
2H-1,2,3-Triazole-4-carboxamide, 5-amino-2-phenyl-4-Amino-5-carbamoyl-2-phenyl-2H-1,2,3-triazole, (4-Amino-5-carbamoyl-2H-1,2,3-triazol-2-yl)benzene
cid_608927CHEMBL1594705BDBM51571LLMDNAOXHXCIOB-UHFFFAOYSA-NHMS2343L21SBB012644STK677202AKOS005594535
Database identifiers
- CAS
103752-72-3- PubChem CID
- 608927
- DTXSID
DTXSID00346031- ChEMBL
CHEMBL1594705
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 99.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 241
Physicochemical properties
- Melting point
- 171 °C · 171 °C(Solv: ethanol (64-17-5))
- Boiling point
- 472.6 · 472.6±48.0 °C(Predicted)
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- pka
- 14.13 · 14.13±0.50(Predicted)
- Hazard Codes
- Xi
- Hazard Note
- Irritant
- HS Code
- 2933998090 · 2933998090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933998090
- hazard_code
- Xi
- hazard_note
- Irritant
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Compound notes
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