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

• ChemBase ID: 28003
• Molecular Formular: C14H16ClN3OS
• Molecular Mass: 309.81434
• Monoisotopic Mass: 309.07026083
• SMILES: n1(c(nnc1COc1cc(c(c(c1)C)Cl)C)S)CC=C
• Canonical SMILES: C=CCn1c(COc2cc(C)c(c(c2)C)Cl)nnc1S
• InChI: InChI=1S/C14H16ClN3OS/c1-4-5-18-12(16-17-14(18)20)8-19-11-6-9(2)13(15)10(3)7-11/h4,6-7H,1,5,8H2,2-3H3,(H,17,20)
• InChIKey: WIDOHVGVVBBGED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04968903
• PubChem SID: 160991310
• PubChem CID: 17087492

CALCULATED PROPERTIES

• Acid pKa: 7.4766183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8931558
• LogD (pH = 7.4): 3.6465883
• Log P: 3.897563
• Molar Refractivity: 86.0615 cm^3
• Polarizability: 32.12029 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