1H-1,2,4-Triazole, 1,5-diamino-3-phenyl-
Basic information
- CAS
4923-03-9- Standard SMILES
Nc1nc(-c2ccccc2)nn1N- InChIKey
AMQVYMMYAWYAJK-UHFFFAOYSA-N- Molecular formula
- C8H9N5
- Average molar mass
- 175.19 g/mol
- Monoisotopic mass
- 175.08579531
Names & identifiers
- Preferred name
- 1H-1,2,4-Triazole, 1,5-diamino-3-phenyl-
- IUPAC
- 3-phenyl-1,2,4-triazole-1,5-diamine
- English name
- 3-Phenyl-1H-1,2,4-triazole-1,5-diamine
- Molecular formula
- C8H9N5
- Molecular weight
- 175.19
Names & synonyms
1H-1,2,4-Triazole, 1,5-diamino-3-phenyl-BRN 29709674923-03-91,5-Diamino-3-phenyl-1H-1,2,4-triazoleDTXSID501977371H-1,2,4-Triazole-1,5-diamine, 3-phenyl-RefChem:236959DTXCID101202283-Phenyl-1H-1,2,4-triazole-1,5-diamine
Database identifiers
- CAS
4923-03-9- PubChem CID
- 199771
- DTXSID
DTXSID50197737- Nikkaji
- J49.162D
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 82.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 168
Physicochemical properties
- Boiling point
- 450.1 · 450.1±28.0 °C(Predicted)
- Density
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- pka
- 4.34 · 4.34±0.50(Predicted)
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Compound notes
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