2-(pyrrolidin-1-yl)-5-(4H-1,2,4-triazol-4-yl)benzonitrile

• ChemBase ID: 764854
• Molecular Formular: C13H13N5
• Molecular Mass: 239.27582
• Monoisotopic Mass: 239.11709544
• SMILES: n1(c2cc(c(N3CCCC3)cc2)C#N)cnnc1
• Canonical SMILES: N#Cc1cc(ccc1N1CCCC1)n1cnnc1
• InChI: InChI=1S/C13H13N5/c14-8-11-7-12(18-9-15-16-10-18)3-4-13(11)17-5-1-2-6-17/h3-4,7,9-10H,1-2,5-6H2
• InChIKey: OABKRYQGMOXGHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-5-(4H-1,2,4-triazol-4-yl)benzonitrile
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)-5-(1,2,4-triazol-4-yl)benzonitrile
• Synonyms: 2-pyrrolidin-1-yl-5-(4H-1,2,4-triazol-4-yl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1437421
• LogD (pH = 7.4): 1.145869
• Log P: 1.1458962
• Molar Refractivity: 81.9138 cm^3
• Polarizability: 26.134554 Å^3
• Polar Surface Area: 57.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.26
• LOG S: -2.28
• Polar Surface Area: 57.74 Å^2
• Rotatable Bonds: 2