5-methyl-1-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase ID: 253416
• Molecular Formular: C7H5F3N6O2
• Molecular Mass: 262.1488096
• Monoisotopic Mass: 262.04260809
• SMILES: n1(c2[nH]c(nn2)C(F)(F)F)nc(nc1C)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c(n1)C)c1nnc([nH]1)C(F)(F)F
• InChI: InChI=1S/C7H5F3N6O2/c1-2-11-3(4(17)18)15-16(2)6-12-5(13-14-6)7(8,9)10/h1H3,(H,17,18)(H,12,13,14)
• InChIKey: PXSFXJSQKPCBBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxylic acid
• Synonyms: 5-methyl-5'-(trifluoromethyl)-4'H-1,3'-bi-1,2,4-triazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09040492
• PubChem SID: 164309326
• PubChem CID: 16227805

CALCULATED PROPERTIES

• Acid pKa: 2.7702265
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1534872
• LogD (pH = 7.4): -3.0392106
• Log P: 0.5261473
• Molar Refractivity: 53.0468 cm^3
• Polarizability: 17.797264 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.9

Product Information

• Purity: 95%