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

• ChemBase ID: 27958
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: n1(c(nnc1COc1ccc(cc1)C)S)CC=C
• Canonical SMILES: C=CCn1c(COc2ccc(cc2)C)nnc1S
• InChI: InChI=1S/C13H15N3OS/c1-3-8-16-12(14-15-13(16)18)9-17-11-6-4-10(2)5-7-11/h3-7H,1,8-9H2,2H3,(H,15,18)
• InChIKey: KHPSHDLGIFLKSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 669709-47-1
• MDL Number: MFCD04058003
• PubChem SID: 160991265
• PubChem CID: 956145

CALCULATED PROPERTIES

• Acid pKa: 7.6656556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7772326
• LogD (pH = 7.4): 2.600631
• Log P: 2.780097
• Molar Refractivity: 76.2155 cm^3
• Polarizability: 28.485952 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.854

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%