2-methyl-5-{3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}aniline

• ChemBase编号: 14887
• 分子式: C11H11N5S
• 平均质量: 245.30354
• 单一同位素质量: 245.07351638
• SMILES: c1(c2cc(c(cc2)C)N)nn2c(s1)nnc2C
• Canonical SMILES: Nc1cc(ccc1C)c1sc2n(n1)c(nn2)C
• InChI: InChI=1S/C11H11N5S/c1-6-3-4-8(5-9(6)12)10-15-16-7(2)13-14-11(16)17-10/h3-5H,12H2,1-2H3
• InChIKey: MOQIBEHXBVLKRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}aniline
• IUPAC传统名: 2-methyl-5-{3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}aniline
• 别名: 2-Methyl-5-(3-methyl-[1,2,4]triazolo-[3,4-b][1,3,4]thiadiazol-6-yl)-phenylamine; 2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline

登记号

• MDL号: MFCD04386727
• PubChem SID: 160978194
• PubChem CID: 953656

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5290401
• LogD (pH = 7.4): 1.5308765
• Log P: 1.5309
• 摩尔折射率: 101.1092 cm^3
• 极化性: 25.182749 Å^3
• 极化表面积: 69.1 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false