3-(chloromethyl)-1-phenyl-1H-1,2,4-triazole

• ChemBase ID: 246423
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: n1n(cnc1CCl)c1ccccc1
• Canonical SMILES: ClCc1ncn(n1)c1ccccc1
• InChI: InChI=1S/C9H8ClN3/c10-6-9-11-7-13(12-9)8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: VCZRTZOYIIDQIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1-phenyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(chloromethyl)-1-phenyl-1,2,4-triazole
• Synonyms: 3-(chloromethyl)-1-phenyl-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD20637124
• PubChem SID: 164302333
• PubChem CID: 15707897

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3840299
• LogD (pH = 7.4): 2.3840494
• Log P: 2.3840497
• Molar Refractivity: 52.9714 cm^3
• Polarizability: 20.178343 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 1.765

Product Information

• Purity: 95%