1-phenyl-1H-1,2,4-triazole-3,5-diamine

• ChemBase ID: 113388
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: n1c(n(nc1N)c1ccccc1)N
• Canonical SMILES: Nc1nc(nn1c1ccccc1)N
• InChI: InChI=1S/C8H9N5/c9-7-11-8(10)13(12-7)6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12)
• InChIKey: QCYJCZJMOAWVPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-1,2,4-triazole-3,5-diamine
• IUPAC Traditional name: 1-phenyl-1,2,4-triazole-3,5-diamine
• Synonyms: 1-phenyl-1H-1,2,4-triazole-3,5-diamine

Database IDs

• CAS Number: 14575-59-8
• MDL Number: MFCD00522516
• PubChem SID: 162097900
• PubChem CID: 98510

CALCULATED PROPERTIES

• Acid pKa: 15.550302
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0536332
• LogD (pH = 7.4): 1.0774165
• Log P: 1.0777287
• Molar Refractivity: 52.4139 cm^3
• Polarizability: 18.786222 Å^3
• Polar Surface Area: 82.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.184
• Hydrophobicity(logP): 0.605

Product Information

• Purity: 95%; 95+%