5-chloro-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}pyridine-2-carboxamide

• ChemBase ID: 693787
• Molecular Formular: C11H12ClN5OS
• Molecular Mass: 297.76388
• Monoisotopic Mass: 297.04510871
• SMILES: n1c([nH]nc1C)SCCNC(=O)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)C(=O)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C11H12ClN5OS/c1-7-15-11(17-16-7)19-5-4-13-10(18)9-3-2-8(12)6-14-9/h2-3,6H,4-5H2,1H3,(H,13,18)(H,15,16,17)
• InChIKey: LSKLDLWLJHOAFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}pyridine-2-carboxamide
• IUPAC Traditional name: 5-chloro-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyridine-2-carboxamide
• Synonyms: 5-chloro-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.3575735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7592252
• LogD (pH = 7.4): 1.7157441
• Log P: 1.7598253
• Molar Refractivity: 76.3193 cm^3
• Polarizability: 28.28857 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -2.6
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5