N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 750720
• Molecular Formular: C14H15N7OS
• Molecular Mass: 329.3802
• Monoisotopic Mass: 329.10587914
• SMILES: c1(sc(nn1)N)C(NC(=O)c1cc(n2cnnc2)ccc1)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1cccc(c1)n1cnnc1)(C)C
• InChI: InChI=1S/C14H15N7OS/c1-14(2,12-19-20-13(15)23-12)18-11(22)9-4-3-5-10(6-9)21-7-16-17-8-21/h3-8H,1-2H3,(H2,15,20)(H,18,22)
• InChIKey: BDYHEEGVRYREMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.06907
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.2796769
• LogD (pH = 7.4): 0.27981302
• Log P: 0.27981484
• Molar Refractivity: 100.8494 cm^3
• Polarizability: 32.59121 Å^3
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.43
• LOG S: -1.97
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 4