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

• ChemBase ID: 240506
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: c1(n(cnn1)C)c1ccccc1
• Canonical SMILES: Cn1cnnc1c1ccccc1
• InChI: InChI=1S/C9H9N3/c1-12-7-10-11-9(12)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: GNYABNXFTDKEIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11844933
• PubChem SID: 164296416
• PubChem CID: 11499260

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1424402
• LogD (pH = 7.4): 1.1427662
• Log P: 1.1427704
• Molar Refractivity: 59.2273 cm^3
• Polarizability: 18.30186 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.017

Product Information

• Purity: 95%