3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)benzonitrile

• ChemBase ID: 766617
• Molecular Formular: C12H10N4
• Molecular Mass: 210.2346
• Monoisotopic Mass: 210.09054634
• SMILES: n1c(n[nH]c1c1cc(C#N)ccc1)C1CC1
• Canonical SMILES: N#Cc1cccc(c1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C12H10N4/c13-7-8-2-1-3-10(6-8)12-14-11(15-16-12)9-4-5-9/h1-3,6,9H,4-5H2,(H,14,15,16)
• InChIKey: LQGAWPACMQKIOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)benzonitrile
• IUPAC Traditional name: 3-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)benzonitrile
• Synonyms: 3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.221541
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7688518
• LogD (pH = 7.4): 2.710552
• Log P: 2.7697225
• Molar Refractivity: 71.7663 cm^3
• Polarizability: 23.066265 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.31
• LOG S: -2.12
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 2