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

• ChemBase编号: 81360
• 分子式: C8H12N4O3S
• 平均质量: 244.27088
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: ethyl {[1-methyl-5-(methylsulfanyl)-1H-1,2,4-triazol-3-yl]carbamoyl}formate
• IUPAC传统名: ethyl {[1-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]carbamoyl}formate
• 别名: ethyl 2-{[1-methyl-5-(methylthio)-1H-1,2,4-triazol-3-yl]amino}-2-oxoacetate

登记号

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

理论计算性质

• Acid pKa: 10.90599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6391776
• LogD (pH = 7.4): 1.6390506
• Log P: 1.6391792
• 摩尔折射率: 72.4893 cm^3
• 极化性: 22.42407 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true