(5Z)-5-[(dimethylamino)methylidene]-3-ethyl-2-[(4H-1,2,4-triazol-4-yl)amino]-1,3-thiazolidin-4-one

• ChemBase编号: 42400
• 分子式: C10H16N6OS
• 平均质量: 268.33864
• 单一同位素质量: 268.11063016
• SMILES: C\1(=C\N(C)C)/C(=O)N(C(S1)Nn1cnnc1)CC
• Canonical SMILES: CCN1C(Nn2cnnc2)S/C(=C\N(C)C)/C1=O
• InChI: InChI=1S/C10H16N6OS/c1-4-16-9(17)8(5-14(2)3)18-10(16)13-15-6-11-12-7-15/h5-7,10,13H,4H2,1-3H3/b8-5-
• InChIKey: WHTMYUJZGDJECI-YVMONPNESA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-5-[(dimethylamino)methylidene]-3-ethyl-2-[(4H-1,2,4-triazol-4-yl)amino]-1,3-thiazolidin-4-one
• IUPAC传统名: (5Z)-5-[(dimethylamino)methylidene]-3-ethyl-2-(1,2,4-triazol-4-ylamino)-1,3-thiazolidin-4-one
• 别名: 5-[(Dimethylamino)methylene]-3-ethyl-2-(4H-1,2,4-triazol-4-ylamino)-1,3-thiazolan-4-one

登记号

• MDL号: MFCD05021865
• PubChem SID: 162047163
• PubChem CID: 2764397

理论计算性质

• Acid pKa: 18.558508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0361779
• LogD (pH = 7.4): -0.77605325
• Log P: -0.7714869
• 摩尔折射率: 85.9738 cm^3
• 极化性: 26.655514 Å^3
• 极化表面积: 66.29 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: 266 °C; 266.32°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%