4-methyl-3-(phenoxymethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 239655
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: n1(c(=S)[nH]nc1COc1ccccc1)C
• Canonical SMILES: Cn1c(COc2ccccc2)n[nH]c1=S
• InChI: InChI=1S/C10H11N3OS/c1-13-9(11-12-10(13)15)7-14-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,15)
• InChIKey: ILRFPLXLFVASAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(phenoxymethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 4-methyl-5-(phenoxymethyl)-2H-1,2,4-triazole-3-thione
• Synonyms: 4-methyl-3-(phenoxymethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

Database IDs

• MDL Number: MFCD00099441
• PubChem SID: 164295565
• PubChem CID: 772811

CALCULATED PROPERTIES

• Acid pKa: 7.769571
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0684378
• LogD (pH = 7.4): 1.9298896
• Log P: 2.0705907
• Molar Refractivity: 62.0153 cm^3
• Polarizability: 24.083311 Å^3
• Polar Surface Area: 36.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.05

Product Information

• Purity: 95%