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

• ChemBase ID: 27982
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: n1(c(nnc1COc1ccc(cc1)C(C)C)S)CC=C
• Canonical SMILES: C=CCn1c(COc2ccc(cc2)C(C)C)nnc1S
• InChI: InChI=1S/C15H19N3OS/c1-4-9-18-14(16-17-15(18)20)10-19-13-7-5-12(6-8-13)11(2)3/h4-8,11H,1,9-10H2,2-3H3,(H,17,20)
• InChIKey: FPVRINFDGDVFAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-en-1-yl)-5-[4-(propan-2-yl)phenoxymethyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-isopropylphenoxymethyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-[(4-isopropylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 667414-43-9
• MDL Number: MFCD04054723
• PubChem SID: 160991289
• PubChem CID: 918904

CALCULATED PROPERTIES

• Acid pKa: 7.654048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5087438
• LogD (pH = 7.4): 3.3283358
• Log P: 3.5116847
• Molar Refractivity: 85.3651 cm^3
• Polarizability: 32.168564 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