(triphenyl-4H-1$l^{5},2,4-triazol-1-ylium-3-yl)sulfanide

• ChemBase编号: 83294
• 分子式: C20H15N3S
• 平均质量: 329.4182
• 单一同位素质量: 329.0986685
• SMILES: [n+]1(c(c2ccccc2)n(c2ccccc2)c(n1)[S-])c1ccccc1
• Canonical SMILES: [S-]c1n[n+](c(n1c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H15N3S/c24-20-21-23(18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)22(20)17-12-6-2-7-13-17/h1-15H
• InChIKey: AGRIRCWNOAAXBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (triphenyl-4H-1$l^{5},2,4-triazol-1-ylium-3-yl)sulfanide
• IUPAC传统名: (triphenyl-1$l^{5},2,4-triazol-1-ylium-3-yl)sulfanide
• 别名: 1,4,5-triphenyl-4H-1,2,4-triazol-1-ium-3-thiolate

登记号

• MDL号: MFCD00098961
• PubChem SID: 162070413
• PubChem CID: 2780022

理论计算性质

• Acid pKa: 7.723668
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.1846368
• LogD (pH = 7.4): 4.781932
• Log P: 2.623926
• 摩尔折射率: 118.0332 cm^3
• 极化性: 40.84524 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true