ethyl {[1-methyl-5-(methylsulfanyl)-1H-1,2,4-triazol-3-yl]carbamoyl}formate

• ChemBase ID: 81360
• Molecular Formular: C8H12N4O3S
• Molecular Mass: 244.27088
• Monoisotopic Mass: 244.06301126
• SMILES: n1c(n(C)nc1NC(=O)C(=O)OCC)SC
• Canonical SMILES: CCOC(=O)C(=O)Nc1nn(c(n1)SC)C
• InChI: InChI=1S/C8H12N4O3S/c1-4-15-6(14)5(13)9-7-10-8(16-3)12(2)11-7/h4H2,1-3H3,(H,9,11,13)
• InChIKey: JTGUYNRUBDBJCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl {[1-methyl-5-(methylsulfanyl)-1H-1,2,4-triazol-3-yl]carbamoyl}formate
• IUPAC Traditional name: ethyl {[1-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]carbamoyl}formate
• Synonyms: ethyl 2-{[1-methyl-5-(methylthio)-1H-1,2,4-triazol-3-yl]amino}-2-oxoacetate

Database IDs

• MDL Number: MFCD00111840
• PubChem SID: 162068479
• PubChem CID: 2777233

CALCULATED PROPERTIES

• Acid pKa: 10.90599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6391776
• LogD (pH = 7.4): 1.6390506
• Log P: 1.6391792
• Molar Refractivity: 72.4893 cm^3
• Polarizability: 22.42407 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true