methyl 4-{[(3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carbonyl)amino]sulfonyl}-5-methylthiophene-3-carboxylate

• ChemBase ID: 157428
• Molecular Formular: C12H14N4O7S2
• Molecular Mass: 390.39216
• Monoisotopic Mass: 390.03039081
• SMILES: Cc1c(c(cs1)C(=O)OC)S(=O)(=O)NC(=O)n1c(=O)n(c(n1)OC)C
• Canonical SMILES: COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C
• InChI: InChI=1S/C12H14N4O7S2/c1-6-8(7(5-24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4/h5H,1-4H3,(H,14,18)
• InChIKey: XSKZXGDFSCCXQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carbonyl)amino]sulfonyl}-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 4-(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonylaminosulfonyl)-5-methylthiophene-3-carboxylate
• Synonyms: Methyl 4-[(4,5-dihydro-3-methoxy-4-methyl-5-oxo-1H-1,2,4-triazol-1-yl)carbonylsulfamoyl]-5-methylthiophene-3-carboxylate; Thiencarbazone-methyl; 4-[(4,5-二氢-3-甲氧基-4-甲基-5-氧代-1H-1,2,4-三唑-1-基)羰基氨磺酰]-5-甲基噻吩-3-羧酸甲酯; 甲基噻烯卡巴腙

Database IDs

• CAS Number: 317815-83-1
• MDL Number: MFCD15146774
• PubChem SID: 162251565
• PubChem CID: 11205153

CALCULATED PROPERTIES

• Acid pKa: 5.154947
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.161978
• LogD (pH = 7.4): 0.6469215
• Log P: 1.5711912
• Molar Refractivity: 85.7007 cm^3
• Polarizability: 33.26695 Å^3
• Polar Surface Area: 134.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 2
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H14N4O7S2

DETAILS

Sigma Aldrich - 32721

Legal Information
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