5-(3-chloro-4-fluorophenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 27949
• 分子式: C12H11ClFN3OS
• 平均质量: 299.7516432
• 单一同位素质量: 299.02953889
• SMILES: n1(c(nnc1COc1cc(c(cc1)F)Cl)S)CC=C
• Canonical SMILES: C=CCn1c(COc2ccc(c(c2)Cl)F)nnc1S
• InChI: InChI=1S/C12H11ClFN3OS/c1-2-5-17-11(15-16-12(17)19)7-18-8-3-4-10(14)9(13)6-8/h2-4,6H,1,5,7H2,(H,16,19)
• InChIKey: NGRXDJPGWPGISQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chloro-4-fluorophenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(3-chloro-4-fluorophenoxymethyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• 别名: 4-Allyl-5-[(3-chloro-4-fluorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD04968896
• PubChem SID: 160991256
• PubChem CID: 25219026

理论计算性质

• Acid pKa: 6.9421515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.998577
• LogD (pH = 7.4): 2.4700992
• Log P: 3.013422
• 摩尔折射率: 76.1955 cm^3
• 极化性: 28.36423 Å^3
• 极化表面积: 39.94 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