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

• ChemBase ID: 267382
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: n1c([nH]nc1C)c1ccccc1
• Canonical SMILES: Cc1n[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C9H9N3/c1-7-10-9(12-11-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,10,11,12)
• InChIKey: UJCLXNPHJKRLPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11215026
• PubChem SID: 164323292
• PubChem CID: 594381

CALCULATED PROPERTIES

• Acid pKa: 11.4307
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2007978
• LogD (pH = 7.4): 2.2008712
• Log P: 2.200912
• Molar Refractivity: 58.6455 cm^3
• Polarizability: 18.291271 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.086

Product Information

• Purity: 95%