1-(2-aminoethyl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 485714
• Molecular Formular: C12H16N6OS
• Molecular Mass: 292.36004
• Monoisotopic Mass: 292.11063016
• SMILES: c1(nnn(c1)CCN)C(=O)NCCSc1ncccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCSc1ccccn1
• InChI: InChI=1S/C12H16N6OS/c13-4-7-18-9-10(16-17-18)12(19)15-6-8-20-11-3-1-2-5-14-11/h1-3,5,9H,4,6-8,13H2,(H,15,19)
• InChIKey: CQTWZMMZHJZCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[2-(pyridin-2-ylthio)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7229805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.773081
• LogD (pH = 7.4): -1.9414467
• Log P: 0.2304506
• Molar Refractivity: 90.079 cm^3
• Polarizability: 29.706333 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.82
• LOG S: -1.94
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 7