N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 458861
• Molecular Formular: C13H13N5OS
• Molecular Mass: 287.34022
• Monoisotopic Mass: 287.08408106
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1cc2scnc2cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C13H13N5OS/c1-7(12-16-8(2)17-18-12)15-13(19)9-3-4-10-11(5-9)20-6-14-10/h3-7H,1-2H3,(H,15,19)(H,16,17,18)
• InChIKey: UVXMVYGUORCCQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide
• Synonyms: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.027062
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6422827
• LogD (pH = 7.4): 1.6329294
• Log P: 1.6427768
• Molar Refractivity: 77.0232 cm^3
• Polarizability: 29.440344 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.44
• LOG S: -1.67
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3