1-{[2-(chloromethyl)phenyl]methyl}-1H-1,2,4-triazole

• ChemBase ID: 101293
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: n1cnn(c1)Cc1c(CCl)cccc1
• Canonical SMILES: ClCc1ccccc1Cn1cncn1
• InChI: InChI=1S/C10H10ClN3/c11-5-9-3-1-2-4-10(9)6-14-8-12-7-13-14/h1-4,7-8H,5-6H2
• InChIKey: GQAZPVBEJWITCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(chloromethyl)phenyl]methyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-{[2-(chloromethyl)phenyl]methyl}-1,2,4-triazole
• Synonyms: 1-[2-(chloromethyl)benzyl]-1H-1,2,4-triazole

Database IDs

• CAS Number: 906352-63-4
• MDL Number: MFCD09025847
• PubChem SID: 162087621
• PubChem CID: 18525819

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.026079
• LogD (pH = 7.4): 2.0262985
• Log P: 2.0263014
• Molar Refractivity: 68.615 cm^3
• Polarizability: 21.270952 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%