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

• ChemBase ID: 256621
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: n1(c(nnc1C)Cl)c1ccccc1
• Canonical SMILES: Cc1nnc(n1c1ccccc1)Cl
• InChI: InChI=1S/C9H8ClN3/c1-7-11-12-9(10)13(7)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: FCYYXNVAPBOINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09995773
• PubChem SID: 164312531
• PubChem CID: 19014022

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3236833
• LogD (pH = 7.4): 1.3237985
• Log P: 1.3238
• Molar Refractivity: 63.6892 cm^3
• Polarizability: 20.26567 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 1.651

Product Information

• Purity: 95%