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

• ChemBase ID: 27979
• Molecular Formular: C14H17N3OS
• Molecular Mass: 275.36928
• Monoisotopic Mass: 275.10923318
• SMILES: n1(c(nnc1COc1ccc(cc1)CC)S)CC=C
• Canonical SMILES: C=CCn1c(COc2ccc(cc2)CC)nnc1S
• InChI: InChI=1S/C14H17N3OS/c1-3-9-17-13(15-16-14(17)19)10-18-12-7-5-11(4-2)6-8-12/h3,5-8H,1,4,9-10H2,2H3,(H,16,19)
• InChIKey: XDSSEUKLABJYSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-ethylphenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-ethylphenoxymethyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-[(4-ethylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol; 4-Allyl-5-(4-ethyl-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• CAS Number: 522606-41-3
• MDL Number: MFCD03483854
• PubChem SID: 160991286
• PubChem CID: 2060109

CALCULATED PROPERTIES

• Acid pKa: 7.65983
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2217631
• LogD (pH = 7.4): 3.043259
• Log P: 3.2246656
• Molar Refractivity: 80.8165 cm^3
• Polarizability: 30.326988 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.233

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%