N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylsulfanyl)propanamide

• ChemBase ID: 682498
• Molecular Formular: C11H13N5O2S
• Molecular Mass: 279.31822
• Monoisotopic Mass: 279.07899568
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)C(Sc1ncccc1)C
• Canonical SMILES: O=C(C(Sc1ccccn1)C)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C11H13N5O2S/c1-7(19-9-4-2-3-5-12-9)10(17)13-6-8-14-11(18)16-15-8/h2-5,7H,6H2,1H3,(H,13,17)(H2,14,15,16,18)
• InChIKey: GSIRVBCQAVYYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylsulfanyl)propanamide
• IUPAC Traditional name: N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylsulfanyl)propanamide
• Synonyms: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.413765
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.26878262
• LogD (pH = 7.4): 0.23482536
• Log P: 0.2718658
• Molar Refractivity: 71.025 cm^3
• Polarizability: 27.169678 Å^3
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.93
• LOG S: -1.75
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 5