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

• ChemBase ID: 551203
• Molecular Formular: C13H12N6
• Molecular Mass: 252.27458
• Monoisotopic Mass: 252.11234441
• SMILES: n1c(n[nH]c1c1cc(n2cnnc2)ccc1)C1CC1
• Canonical SMILES: c1cc(cc(c1)n1cnnc1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C13H12N6/c1-2-10(6-11(3-1)19-7-14-15-8-19)13-16-12(17-18-13)9-4-5-9/h1-3,6-9H,4-5H2,(H,16,17,18)
• InChIKey: SAYUPOZAPLGIPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.262443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5050031
• LogD (pH = 7.4): 1.4517484
• Log P: 1.5059392
• Molar Refractivity: 94.2093 cm^3
• Polarizability: 27.439318 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -1.72
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3