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

• ChemBase ID: 120721
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: n1c(nn(c1C)Cc1ccccc1)Cl
• Canonical SMILES: Cc1nc(nn1Cc1ccccc1)Cl
• InChI: InChI=1S/C10H10ClN3/c1-8-12-10(11)13-14(8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: MVFBNSLNFBAYSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215074
• PubChem CID: 56723909

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4706717
• LogD (pH = 7.4): 2.4706743
• Log P: 2.4706745
• Molar Refractivity: 68.6874 cm^3
• Polarizability: 21.385191 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true