4-(2,5-dimethoxyphenyl)-3-propyl-4H-1,2,4-triazole

• ChemBase ID: 533378
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: n1(c2cc(ccc2OC)OC)c(nnc1)CCC
• Canonical SMILES: CCCc1nncn1c1cc(OC)ccc1OC
• InChI: InChI=1S/C13H17N3O2/c1-4-5-13-15-14-9-16(13)11-8-10(17-2)6-7-12(11)18-3/h6-9H,4-5H2,1-3H3
• InChIKey: XQGSNQYFIYJWDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethoxyphenyl)-3-propyl-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(2,5-dimethoxyphenyl)-3-propyl-1,2,4-triazole
• Synonyms: 4-(2,5-dimethoxyphenyl)-3-propyl-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7283297
• LogD (pH = 7.4): 1.7287797
• Log P: 1.7287854
• Molar Refractivity: 80.8176 cm^3
• Polarizability: 27.01807 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.52
• LOG S: -3.16
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5