2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetic acid hydrate

• ChemBase ID: 144385
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: c1ccc(cc1)c1[nH]c(nn1)CC(=O)O.O
• Canonical SMILES: OC(=O)Cc1nnc([nH]1)c1ccccc1.O
• InChI: InChI=1S/C10H9N3O2.H2O/c14-9(15)6-8-11-10(13-12-8)7-4-2-1-3-5-7;/h1-5H,6H2,(H,14,15)(H,11,12,13);1H2
• InChIKey: RUUUNTKQYNZRNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18428092
• PubChem SID: 162238600
• PubChem CID: 53398947

CALCULATED PROPERTIES

• Acid pKa: 4.107891
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4780852
• LogD (pH = 7.4): -2.1658177
• Log P: 0.93438756
• Molar Refractivity: 65.1154 cm^3
• Polarizability: 20.736938 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H11N3O3

DETAILS

Sigma Aldrich - CBR01008

Analysis Note
may contain up to 2 eq water and/or 0.5 eq KCl
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.