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

• ChemBase ID: 429599
• Molecular Formular: C10H14N6
• Molecular Mass: 218.25836
• Monoisotopic Mass: 218.12799448
• SMILES: n1c(n[nH]c1CCCn1ncnc1)C1CC1
• Canonical SMILES: C(Cn1ncnc1)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C10H14N6/c1(5-16-7-11-6-12-16)2-9-13-10(15-14-9)8-3-4-8/h6-8H,1-5H2,(H,13,14,15)
• InChIKey: KLWZCCRHBHYXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.394902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.80799806
• LogD (pH = 7.4): 0.80847776
• Log P: 0.80891615
• Molar Refractivity: 72.4146 cm^3
• Polarizability: 21.89991 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.05
• LOG S: -1.21
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5