2-(4H-1,2,4-triazol-4-ylmethyl)quinoline

• ChemBase ID: 731401
• Molecular Formular: C12H10N4
• Molecular Mass: 210.2346
• Monoisotopic Mass: 210.09054634
• SMILES: n1(cnnc1)Cc1nc2c(cc1)cccc2
• Canonical SMILES: c1ccc2c(c1)nc(cc2)Cn1cnnc1
• InChI: InChI=1S/C12H10N4/c1-2-4-12-10(3-1)5-6-11(15-12)7-16-8-13-14-9-16/h1-6,8-9H,7H2
• InChIKey: OAGCLXWFSZMBNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4H-1,2,4-triazol-4-ylmethyl)quinoline
• IUPAC Traditional name: 2-(1,2,4-triazol-4-ylmethyl)quinoline
• Synonyms: 2-(4H-1,2,4-triazol-4-ylmethyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0576907
• LogD (pH = 7.4): 1.0812904
• Log P: 1.0815998
• Molar Refractivity: 62.1374 cm^3
• Polarizability: 24.250916 Å^3
• Polar Surface Area: 43.6 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: 0.42
• LOG S: -1.1
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2