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

• ChemBase ID: 27967
• Molecular Formular: C14H17N3OS
• Molecular Mass: 275.36928
• Monoisotopic Mass: 275.10923318
• SMILES: n1(c(nnc1COc1c(c(ccc1)C)C)S)CC=C
• Canonical SMILES: C=CCn1c(COc2cccc(c2C)C)nnc1S
• InChI: InChI=1S/C14H17N3OS/c1-4-8-17-13(15-16-14(17)19)9-18-12-7-5-6-10(2)11(12)3/h4-7H,1,8-9H2,2-3H3,(H,16,19)
• InChIKey: BXBCLXPJKNCSSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 669705-39-9
• MDL Number: MFCD04058068
• PubChem SID: 160991274
• PubChem CID: 1092844

CALCULATED PROPERTIES

• Acid pKa: 7.8803687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2917612
• LogD (pH = 7.4): 3.1747408
• Log P: 3.2935183
• Molar Refractivity: 81.2567 cm^3
• Polarizability: 30.251848 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false