1-phenyl-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione

• ChemBase编号: 107833
• 分子式: C7H6N4S
• 平均质量: 178.21434
• 单一同位素质量: 178.03131721
• SMILES: S=c1nn[nH]n1c1ccccc1
• Canonical SMILES: S=c1nn[nH]n1c1ccccc1
• InChI: InChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12)
• InChIKey: GGZHVNZHFYCSEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione
• IUPAC传统名: 1-phenyl-2H-1,2,3,4-tetrazole-5-thione
• 别名: 5-MERCAPTO-1-PHENYL-1,2,3,4-TETRAZOLE

登记号

• CAS号: 86-93-1
• EC号: 201-710-5
• PubChem SID: 162093718
• PubChem CID: 690730

理论计算性质

• Acid pKa: 4.705405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.873673
• LogD (pH = 7.4): 2.9265475
• Log P: 2.1303258
• 摩尔折射率: 62.0369 cm^3
• 极化性: 19.147747 Å^3
• 极化表面积: 39.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05205175

MP Biomedicals Rare Chemical collection