4-(4H-1,2,4-triazol-4-yl)naphthalene-1-carbonitrile

• ChemBase ID: 738360
• Molecular Formular: C13H8N4
• Molecular Mass: 220.22942
• Monoisotopic Mass: 220.07489628
• SMILES: n1(c2c3c(c(C#N)cc2)cccc3)cnnc1
• Canonical SMILES: N#Cc1ccc(c2c1cccc2)n1cnnc1
• InChI: InChI=1S/C13H8N4/c14-7-10-5-6-13(17-8-15-16-9-17)12-4-2-1-3-11(10)12/h1-6,8-9H
• InChIKey: BFUKTWRDXHJVIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4H-1,2,4-triazol-4-yl)naphthalene-1-carbonitrile
• IUPAC Traditional name: 4-(1,2,4-triazol-4-yl)naphthalene-1-carbonitrile
• Synonyms: 4-(4H-1,2,4-triazol-4-yl)-1-naphthonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6213971
• LogD (pH = 7.4): 1.6215299
• Log P: 1.6215316
• Molar Refractivity: 76.3944 cm^3
• Polarizability: 25.923866 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.28
• LOG S: -2.16
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 1