5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 28063
• 分子式: C14H16ClN3OS
• 平均质量: 309.81434
• 单一同位素质量: 309.07026083
• SMILES: n1(c(nnc1S)C(Oc1cc(c(cc1)Cl)C)C)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1C(Oc1ccc(c(c1)C)Cl)C
• InChI: InChI=1S/C14H16ClN3OS/c1-4-7-18-13(16-17-14(18)20)10(3)19-11-5-6-12(15)9(2)8-11/h4-6,8,10H,1,7H2,2-3H3,(H,17,20)
• InChIKey: QKVAFUUYAUSKTH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04968917
• PubChem SID: 160991370
• PubChem CID: 17060387

理论计算性质

• Acid pKa: 7.451927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9482458
• LogD (pH = 7.4): 3.6912704
• Log P: 3.952906
• 摩尔折射率: 85.5142 cm^3
• 极化性: 32.1959 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