N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 650714
• Molecular Formular: C8H10N6OS
• Molecular Mass: 238.2696
• Monoisotopic Mass: 238.06367997
• SMILES: c1(C(=O)N(Cc2c(nns2)C)C)ncn[nH]1
• Canonical SMILES: CN(C(=O)c1ncn[nH]1)Cc1snnc1C
• InChI: InChI=1S/C8H10N6OS/c1-5-6(16-13-11-5)3-14(2)8(15)7-9-4-10-12-7/h4H,3H2,1-2H3,(H,9,10,12)
• InChIKey: BPKDOBCECZJIIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.163514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23953032
• LogD (pH = 7.4): -1.264778
• Log P: -0.1565322
• Molar Refractivity: 60.5547 cm^3
• Polarizability: 21.26216 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.52
• LOG S: -1.8
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 3