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

• ChemBase ID: 257253
• Molecular Formular: C12H12ClN3
• Molecular Mass: 233.69678
• Monoisotopic Mass: 233.07197508
• SMILES: n1(c(nnc1Cl)C1CC1)Cc1ccccc1
• Canonical SMILES: Clc1nnc(n1Cc1ccccc1)C1CC1
• InChI: InChI=1S/C12H12ClN3/c13-12-15-14-11(10-6-7-10)16(12)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
• InChIKey: KMZCUPVOJHPYOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505383
• PubChem SID: 164313163
• PubChem CID: 39869929

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6592367
• LogD (pH = 7.4): 2.6593473
• Log P: 2.6593485
• Molar Refractivity: 65.6041 cm^3
• Polarizability: 24.308613 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.982

Product Information

• Purity: 95%