N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 505487
• Molecular Formular: C7H10N8OS
• Molecular Mass: 254.2723
• Monoisotopic Mass: 254.06982798
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCCSc1nnnn1C
• InChI: InChI=1S/C7H10N8OS/c1-15-7(11-13-14-15)17-3-2-8-6(16)5-4-9-12-10-5/h4H,2-3H2,1H3,(H,8,16)(H,9,10,12)
• InChIKey: GUJBXWUURRWZFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.161609
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.958488
• LogD (pH = 7.4): -1.9846448
• Log P: -0.8751601
• Molar Refractivity: 75.956 cm^3
• Polarizability: 22.507029 Å^3
• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.79
• LOG S: -1.69
• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 5