1-(3-chloro-2-methylphenyl)-5-(5-methoxypentyl)-1H-1,2,4-triazole

• ChemBase ID: 450207
• Molecular Formular: C15H20ClN3O
• Molecular Mass: 293.7918
• Monoisotopic Mass: 293.12948996
• SMILES: n1(c2c(c(Cl)ccc2)C)c(ncn1)CCCCCOC
• Canonical SMILES: Cc1c(cccc1Cl)n1ncnc1CCCCCOC
• InChI: InChI=1S/C15H20ClN3O/c1-12-13(16)7-6-8-14(12)19-15(17-11-18-19)9-4-3-5-10-20-2/h6-8,11H,3-5,9-10H2,1-2H3
• InChIKey: ZGRPCGDPDCJGKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-2-methylphenyl)-5-(5-methoxypentyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(3-chloro-2-methylphenyl)-5-(5-methoxypentyl)-1,2,4-triazole
• Synonyms: 1-(3-chloro-2-methylphenyl)-5-(5-methoxypentyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8534243
• LogD (pH = 7.4): 3.853761
• Log P: 3.8537652
• Molar Refractivity: 82.9903 cm^3
• Polarizability: 31.810232 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.39
• LOG S: -4.24
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 7