4-(2-methylprop-2-en-1-yl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 240064
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: n1(c(nnc1COc1ccccc1)S)CC(=C)C
• Canonical SMILES: CC(=C)Cn1c(COc2ccccc2)nnc1S
• InChI: InChI=1S/C13H15N3OS/c1-10(2)8-16-12(14-15-13(16)18)9-17-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3,(H,15,18)
• InChIKey: TXNWUQMHKIYXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylprop-2-en-1-yl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2-methylprop-2-en-1-yl)-5-(phenoxymethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(2-methylprop-2-en-1-yl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD00619000
• PubChem SID: 164295974
• PubChem CID: 764362

CALCULATED PROPERTIES

• Acid pKa: 7.7822747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5078406
• LogD (pH = 7.4): 2.3660724
• Log P: 2.5100367
• Molar Refractivity: 75.4563 cm^3
• Polarizability: 28.563799 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.754

Product Information

• Purity: 95%