N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(dimethyl-1H-1,2,4-triazol-1-yl)-N,2-dimethylpropanamide

• ChemBase ID: 681704
• Molecular Formular: C16H20N6OS
• Molecular Mass: 344.4346
• Monoisotopic Mass: 344.14193029
• SMILES: n1(nc(nc1C)C)CC(C(=O)N(Cc1cc2c(nsn2)cc1)C)C
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C16H20N6OS/c1-10(8-22-12(3)17-11(2)18-22)16(23)21(4)9-13-5-6-14-15(7-13)20-24-19-14/h5-7,10H,8-9H2,1-4H3
• InChIKey: WDGHXVAHRKRBCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1810215
• LogD (pH = 7.4): 2.1819499
• Log P: 2.1819618
• Molar Refractivity: 105.2697 cm^3
• Polarizability: 36.103603 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.87
• LOG S: -2.45
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5