3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 645799
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: n1n(c(nc1C1CC1)CCn1ncnc1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1nc(nc1CCn1cncn1)C1CC1
• InChI: InChI=1S/C17H20N6/c1-12-3-6-15(9-13(12)2)23-16(7-8-22-11-18-10-19-22)20-17(21-23)14-4-5-14/h3,6,9-11,14H,4-5,7-8H2,1-2H3
• InChIKey: XMMBKRLNTQAZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
• Synonyms: 3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2210054
• LogD (pH = 7.4): 3.2213883
• Log P: 3.221393
• Molar Refractivity: 102.4163 cm^3
• Polarizability: 33.806255 Å^3
• Polar Surface Area: 61.42 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: 2.83
• LOG S: -3.86
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5