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

• ChemBase ID: 144389
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,4-triazol-5-yl)benzoic acid hydrate
• IUPAC Traditional name: 4-(2H-1,2,4-triazol-3-yl)benzoic acid hydrate
• Synonyms: 4-(1H-1,2,4-Triazol-5-yl)benzoic acid hydrate

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 3.8632104
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3738248
• LogD (pH = 7.4): -2.0098283
• Log P: 1.1852479
• Molar Refractivity: 61.2773 cm^3
• Polarizability: 18.86787 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H9N3O3

DETAILS

Sigma Aldrich - CBR00994

Analysis Note
may contain up to 1.5 eq water
Other Notes
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Legal Information
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