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

• ChemBase ID: 60276
• Molecular Formular: C8H12ClN3
• Molecular Mass: 185.65398
• Monoisotopic Mass: 185.07197508
• SMILES: n1c([nH]nc1Cl)C1CCCCC1
• Canonical SMILES: Clc1nc([nH]n1)C1CCCCC1
• InChI: InChI=1S/C8H12ClN3/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h6H,1-5H2,(H,10,11,12)
• InChIKey: RCKMPTBYTKIOLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18783023
• PubChem SID: 162026017
• PubChem CID: 52897319

CALCULATED PROPERTIES

• Acid pKa: 8.79992
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7358127
• LogD (pH = 7.4): 2.7194927
• Log P: 2.7360275
• Molar Refractivity: 50.061 cm^3
• Polarizability: 18.537586 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false