5-(2-fluorophenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 233500
• Molecular Formular: C12H12FN3OS
• Molecular Mass: 265.3065832
• Monoisotopic Mass: 265.06851124
• SMILES: n1(c(nnc1COc1c(F)cccc1)S)CC=C
• Canonical SMILES: C=CCn1c(COc2ccccc2F)nnc1S
• InChI: InChI=1S/C12H12FN3OS/c1-2-7-16-11(14-15-12(16)18)8-17-10-6-4-3-5-9(10)13/h2-6H,1,7-8H2,(H,15,18)
• InChIKey: CESMKDXVOAIXTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2-fluorophenoxymethyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-allyl-5-[(2-fluorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04614712
• PubChem SID: 164289410
• PubChem CID: 3783104

CALCULATED PROPERTIES

• Acid pKa: 7.295183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.402714
• LogD (pH = 7.4): 2.073024
• Log P: 2.4093773
• Molar Refractivity: 71.3907 cm^3
• Polarizability: 26.41208 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.607

Product Information

• Purity: 95%