3-butyl-4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazole

• ChemBase ID: 497136
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: n1(c2c(ccc(c2)C)OC)c(nnc1)CCCC
• Canonical SMILES: CCCCc1nncn1c1cc(C)ccc1OC
• InChI: InChI=1S/C14H19N3O/c1-4-5-6-14-16-15-10-17(14)12-9-11(2)7-8-13(12)18-3/h7-10H,4-6H2,1-3H3
• InChIKey: HSISTWPNNOBHKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.843992
• LogD (pH = 7.4): 2.844441
• Log P: 2.8444467
• Molar Refractivity: 83.9966 cm^3
• Polarizability: 28.110695 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.55
• LOG S: -4.02
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5