3-chloro-5-[4-({[4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)phenyl]-1,2-thiazole-4-carbonitrile

• ChemBase编号: 95937
• 分子式: C15H9ClF3N5S2
• 平均质量: 415.8436696
• 单一同位素质量: 414.99399965
• SMILES: n1(c(nnc1SCc1ccc(cc1)c1c(c(ns1)Cl)C#N)C(F)(F)F)C
• Canonical SMILES: N#Cc1c(Cl)nsc1c1ccc(cc1)CSc1nnc(n1C)C(F)(F)F
• InChI: InChI=1S/C15H9ClF3N5S2/c1-24-13(15(17,18)19)21-22-14(24)25-7-8-2-4-9(5-3-8)11-10(6-20)12(16)23-26-11/h2-5H,7H2,1H3
• InChIKey: JNJJITDCEOLRJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[4-({[4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)phenyl]-1,2-thiazole-4-carbonitrile
• IUPAC传统名: 3-chloro-5-[4-({[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl}methyl)phenyl]-1,2-thiazole-4-carbonitrile
• 别名: 3-chloro-5-[4-({[4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio}methyl)phenyl]isothiazole-4-carbonitrile

登记号

• MDL号: MFCD01566512
• PubChem SID: 162082586
• PubChem CID: 616344

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6004167
• LogD (pH = 7.4): 4.6004186
• Log P: 4.600419
• 摩尔折射率: 98.9196 cm^3
• 极化性: 36.279446 Å^3
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true