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

• ChemBase ID: 71623
• Molecular Formular: C8H7N3
• Molecular Mass: 145.16128
• Monoisotopic Mass: 145.06399724
• SMILES: n1c(n[nH]c1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C8H7N3/c1-2-4-7(5-3-1)8-9-6-10-11-8/h1-6H,(H,9,10,11)
• InChIKey: NYMLZIFRPNYAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1H-1,2,4-triazole; 3-phenyl-4H-1,2,4-triazole
• IUPAC Traditional name: 1H-1,2,4-triazole, 3-phenyl-; 3-phenyl-4H-1,2,4-triazole
• Synonyms: 3-Phenyl-1H-1,2,4-triazole; 3-phenyl-4H-1,2,4-triazole

Database IDs

• CAS Number: 3357-42-4
• MDL Number: MFCD00159717; MFCD00228868
• PubChem SID: 162037100
• PubChem CID: 18786

CALCULATED PROPERTIES

• Acid pKa: 11.886866
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9186494
• LogD (pH = 7.4): 0.9180345
• Log P: 0.9190944
• Molar Refractivity: 54.3306 cm^3
• Polarizability: 16.539108 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.817

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%