3-(3-methyl-5-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1H-1,2,4-triazol-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 716780
• 分子式: C11H15N5O2S3
• 平均质量: 345.4641
• 单一同位素质量: 345.03878775
• SMILES: n1(c(nc(n1)C)CSc1sc(nn1)C)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1nn(c(n1)CSc1nnc(s1)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C11H15N5O2S3/c1-7-12-10(5-19-11-14-13-8(2)20-11)16(15-7)9-3-4-21(17,18)6-9/h9H,3-6H2,1-2H3
• InChIKey: KYYOTDAMQXRARB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-5-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1H-1,2,4-triazol-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-(3-methyl-5-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1,2,4-triazol-1-yl)-1λ^6-thiolane-1,1-dione
• 别名: 2-({[1-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}thio)-5-methyl-1,3,4-thiadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3384279
• LogD (pH = 7.4): -0.3383813
• Log P: -0.3383807
• 摩尔折射率: 95.4022 cm^3
• 极化性: 32.192497 Å^3
• 极化表面积: 90.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.16
• LOG S: -2.89
• 极化表面积: 90.63 Å^2
• 可自由旋转的化学键: 4