4-{5-[(methylsulfanyl)methyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase ID: 589010
• Molecular Formular: C16H15N5OS
• Molecular Mass: 325.3882
• Monoisotopic Mass: 325.09973113
• SMILES: n1(nc(nc1CSC)c1ccc(C(=O)N)cc1)c1ncccc1
• Canonical SMILES: CSCc1nc(nn1c1ccccn1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C16H15N5OS/c1-23-10-14-19-16(12-7-5-11(6-8-12)15(17)22)20-21(14)13-4-2-3-9-18-13/h2-9H,10H2,1H3,(H2,17,22)
• InChIKey: VYTBNCFRMXHRMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(methylsulfanyl)methyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC Traditional name: 4-{5-[(methylsulfanyl)methyl]-1-(pyridin-2-yl)-1,2,4-triazol-3-yl}benzamide
• Synonyms: 4-{5-[(methylthio)methyl]-1-pyridin-2-yl-1H-1,2,4-triazol-3-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.902593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6100507
• LogD (pH = 7.4): 2.61008
• Log P: 2.6100802
• Molar Refractivity: 103.1608 cm^3
• Polarizability: 34.805946 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.39
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 5