4-(1H-1,2,4-triazol-5-yl)benzoic acid hydrate

• ChemBase编号: 144389
• 分子式: C9H9N3O3
• 平均质量: 207.18606
• 单一同位素质量: 207.06439116
• SMILES: c1cc(ccc1c1[nH]ncn1)C(=O)O.O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ncn[nH]1.O
• InChI: InChI=1S/C9H7N3O2.H2O/c13-9(14)7-3-1-6(2-4-7)8-10-5-11-12-8;/h1-5H,(H,13,14)(H,10,11,12);1H2
• InChIKey: ZENYHDSETXEWTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,2,4-triazol-5-yl)benzoic acid hydrate
• IUPAC传统名: 4-(2H-1,2,4-triazol-3-yl)benzoic acid hydrate
• 别名: 4-(1H-1,2,4-Triazol-5-yl)benzoic acid hydrate

登记号

• MDL号: MFCD18428088
• PubChem SID: 162238604
• PubChem CID: 53398936

理论计算性质

• Acid pKa: 3.8632104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3738248
• LogD (pH = 7.4): -2.0098283
• Log P: 1.1852479
• 摩尔折射率: 61.2773 cm^3
• 极化性: 18.86787 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H9N3O3

详细说明

Sigma Aldrich - CBR00994

Analysis Note
may contain up to 1.5 eq water
Other Notes
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