tert-butyl N-[(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]carbamate

• ChemBase编号: 73590
• 分子式: C9H16N4O2S
• 平均质量: 244.31394
• 单一同位素质量: 244.09939677
• SMILES: n1c(n(c(n1)CNC(=O)OC(C)(C)C)C)S
• Canonical SMILES: O=C(OC(C)(C)C)NCc1nnc(n1C)S
• InChI: InChI=1S/C9H16N4O2S/c1-9(2,3)15-8(14)10-5-6-11-12-7(16)13(6)4/h5H2,1-4H3,(H,10,14)(H,12,16)
• InChIKey: LPNDBGSFUXFDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]carbamate
• IUPAC传统名: tert-butyl N-[(4-methyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]carbamate
• 别名: tert-butyl N-[(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)methyl]carbamate; tert-Butyl [(4-methyl-5-sulphonyl-4H-1,2,4-triazol-3-yl)methyl]carbamate; 5-(Aminomethyl)-4-methyl-4H-1,2,4-triazole-3-thiol, 5-BOC protected

登记号

• CAS号: 519056-65-6
• MDL号: MFCD01570587
• PubChem SID: 162038509
• PubChem CID: 736813

理论计算性质

• Acid pKa: 7.7712307
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5842197
• LogD (pH = 7.4): 0.4394297
• Log P: 0.5864897
• 摩尔折射率: 64.2822 cm^3
• 极化性: 24.11308 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 169-172°C

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 97%