methyl 1-{[(4-amino-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 28370
• 分子式: C8H10N6O2S
• 平均质量: 254.269
• 单一同位素质量: 254.05859459
• SMILES: c1(n(cnn1)N)SCn1nc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccn(n1)CSc1nncn1N
• InChI: InChI=1S/C8H10N6O2S/c1-16-7(15)6-2-3-13(12-6)5-17-8-11-10-4-14(8)9/h2-4H,5,9H2,1H3
• InChIKey: PGHXAGDUDQAEPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[(4-amino-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 1-{[(4-amino-1,2,4-triazol-3-yl)sulfanyl]methyl}pyrazole-3-carboxylate
• 别名: methyl 1-(((4-amino-4H-1,2,4-triazol-3-yl)thio)methyl)-1H-pyrazole-3-carboxylate; Methyl 1-{[(4-amino-4H-1,2,4-triazol-3-yl)thio]-methyl}-1H-pyrazole-3-carboxylate

登记号

• MDL号: MFCD05861665
• PubChem SID: 160991677
• PubChem CID: 7018637

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6945986
• LogD (pH = 7.4): -0.6945431
• Log P: -0.6945424
• 摩尔折射率: 77.1456 cm^3
• 极化性: 23.303097 Å^3
• 极化表面积: 100.85 Å^2
• 可自由旋转的化学键: 5
• 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