(3-chlorophenyl)(1-cyclohexyl-1H-1,2,4-triazol-5-yl)methanol

• ChemBase ID: 820456
• Molecular Formular: C15H18ClN3O
• Molecular Mass: 291.77592
• Monoisotopic Mass: 291.11383989
• SMILES: c1(n(ncn1)C1CCCCC1)C(c1cc(Cl)ccc1)O
• Canonical SMILES: Clc1cccc(c1)C(c1ncnn1C1CCCCC1)O
• InChI: InChI=1S/C15H18ClN3O/c16-12-6-4-5-11(9-12)14(20)15-17-10-18-19(15)13-7-2-1-3-8-13/h4-6,9-10,13-14,20H,1-3,7-8H2
• InChIKey: DUUDWTIUBLNMKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chlorophenyl)(1-cyclohexyl-1H-1,2,4-triazol-5-yl)methanol
• IUPAC Traditional name: (3-chlorophenyl)(2-cyclohexyl-1,2,4-triazol-3-yl)methanol
• Synonyms: (3-chlorophenyl)(1-cyclohexyl-1H-1,2,4-triazol-5-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.613101
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3601327
• LogD (pH = 7.4): 3.3601446
• Log P: 3.3601475
• Molar Refractivity: 90.4553 cm^3
• Polarizability: 30.415434 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -4.06
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3