N-[2-(N-methylmethanesulfonamido)ethyl]-3-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 649610
• Molecular Formular: C13H17N5O3S
• Molecular Mass: 323.37078
• Monoisotopic Mass: 323.10521043
• SMILES: S(=O)(=O)(N(CCNC(=O)c1cc(c2nc[nH]n2)ccc1)C)C
• Canonical SMILES: O=C(c1cccc(c1)c1n[nH]cn1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H17N5O3S/c1-18(22(2,20)21)7-6-14-13(19)11-5-3-4-10(8-11)12-15-9-16-17-12/h3-5,8-9H,6-7H2,1-2H3,(H,14,19)(H,15,16,17)
• InChIKey: QPTQEWWRWCQWEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(N-methylmethanesulfonamido)ethyl]-3-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-[2-(N-methylmethanesulfonamido)ethyl]-3-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-{2-[methyl(methylsulfonyl)amino]ethyl}-3-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.574061
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.08107497
• LogD (pH = 7.4): -0.08384104
• Log P: -0.08099518
• Molar Refractivity: 94.197 cm^3
• Polarizability: 32.101425 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.55
• LOG S: -2.03
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 5