N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-4-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 383964
• Molecular Formular: C17H14N6OS
• Molecular Mass: 350.39766
• Monoisotopic Mass: 350.0949801
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)c1ccc(c2nc[nH]n2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cn1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H14N6OS/c1-23(9-11-2-7-14-15(8-11)22-25-21-14)17(24)13-5-3-12(4-6-13)16-18-10-19-20-16/h2-8,10H,9H2,1H3,(H,18,19,20)
• InChIKey: DBPXIFMJWBQFOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-4-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-4-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4405155
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0697203
• LogD (pH = 7.4): 3.0659466
• Log P: 3.069812
• Molar Refractivity: 108.2974 cm^3
• Polarizability: 37.09699 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.89
• LOG S: -3.37
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4