4-amino-6-methyl-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one

• ChemBase编号: 86503
• 分子式: C4H6N4OS
• 平均质量: 158.18164
• 单一同位素质量: 158.02623183
• SMILES: n1(c(=O)c(n[nH]c1=S)C)N
• Canonical SMILES: Cc1n[nH]c(=S)n(c1=O)N
• InChI: InChI=1S/C4H6N4OS/c1-2-3(9)8(5)4(10)7-6-2/h5H2,1H3,(H,7,10)
• InChIKey: BRTAAZXLXLRRFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-6-methyl-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
• IUPAC传统名: 4-amino-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
• 别名: 4-amino-6-methyl-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-5-one

登记号

• MDL号: MFCD00128785
• PubChem SID: 162073619
• PubChem CID: 1284234

理论计算性质

• Acid pKa: 7.574182
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2750835
• LogD (pH = 7.4): -0.46194756
• Log P: -0.2712782
• 摩尔折射率: 40.9866 cm^3
• 极化性: 15.353594 Å^3
• 极化表面积: 70.72 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true