2-[2-(4H-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 269308
• Molecular Formular: C7H6N4O2S
• Molecular Mass: 210.21314
• Monoisotopic Mass: 210.02114645
• SMILES: c1(c2nc(CC(=O)O)cs2)nnc[nH]1
• Canonical SMILES: OC(=O)Cc1csc(n1)c1nnc[nH]1
• InChI: InChI=1S/C7H6N4O2S/c12-5(13)1-4-2-14-7(10-4)6-8-3-9-11-6/h2-3H,1H2,(H,12,13)(H,8,9,11)
• InChIKey: SANYHWBNPSXCQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4H-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(4H-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: 2-[2-(4H-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD11180936
• PubChem SID: 164325218
• PubChem CID: 43142321

CALCULATED PROPERTIES

• Acid pKa: 3.8735733
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6583937
• LogD (pH = 7.4): -3.3236473
• Log P: -0.020969335
• Molar Refractivity: 70.44 cm^3
• Polarizability: 18.072119 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.791

Product Information

• Purity: 95%