4-(prop-2-en-1-yl)-5-[3-(trifluoromethyl)phenoxymethyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27946
• Molecular Formular: C13H12F3N3OS
• Molecular Mass: 315.3140896
• Monoisotopic Mass: 315.06531768
• SMILES: n1(c(nnc1COc1cc(C(F)(F)F)ccc1)S)CC=C
• Canonical SMILES: C=CCn1c(COc2cccc(c2)C(F)(F)F)nnc1S
• InChI: InChI=1S/C13H12F3N3OS/c1-2-6-19-11(17-18-12(19)21)8-20-10-5-3-4-9(7-10)13(14,15)16/h2-5,7H,1,6,8H2,(H,18,21)
• InChIKey: CXSVWYRMYFWZTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-en-1-yl)-5-[3-(trifluoromethyl)phenoxymethyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(prop-2-en-1-yl)-5-[3-(trifluoromethyl)phenoxymethyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-{[3-(trifluoromethyl)phenoxy]methyl}-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04968893
• PubChem SID: 160991253
• PubChem CID: 17060388

CALCULATED PROPERTIES

• Acid pKa: 7.070677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.133425
• LogD (pH = 7.4): 2.6817608
• Log P: 3.144524
• Molar Refractivity: 77.148 cm^3
• Polarizability: 27.861635 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false