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

• ChemBase ID: 124921
• Molecular Formular: C5H6ClN3
• Molecular Mass: 143.57424
• Monoisotopic Mass: 143.02502489
• SMILES: n1c([nH]nc1Cl)C1CC1
• Canonical SMILES: Clc1nc([nH]n1)C1CC1
• InChI: InChI=1S/C5H6ClN3/c6-5-7-4(8-9-5)3-1-2-3/h3H,1-2H2,(H,7,8,9)
• InChIKey: VSIVEKRHRRGFPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20279443
• PubChem SID: 162219274
• PubChem CID: 52897357

CALCULATED PROPERTIES

• Acid pKa: 8.799706
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7770455
• LogD (pH = 7.4): 1.4410765
• Log P: 1.7837974
• Molar Refractivity: 35.969 cm^3
• Polarizability: 13.023995 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true