5-chloro-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyridine-2-carboxamide

• ChemBase ID: 670612
• Molecular Formular: C10H10ClN5OS
• Molecular Mass: 283.7373
• Monoisotopic Mass: 283.02945865
• SMILES: n1[nH]c(cn1)SCCNC(=O)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C10H10ClN5OS/c11-7-1-2-8(13-5-7)10(17)12-3-4-18-9-6-14-16-15-9/h1-2,5-6H,3-4H2,(H,12,17)(H,14,15,16)
• InChIKey: QSGDVCWHMDRPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyridine-2-carboxamide
• IUPAC Traditional name: 5-chloro-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyridine-2-carboxamide
• Synonyms: 5-chloro-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563878
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9989925
• LogD (pH = 7.4): 0.78308123
• Log P: 1.0026366
• Molar Refractivity: 70.6578 cm^3
• Polarizability: 26.532564 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: 1.29
• LOG S: -2.37
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5