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

• ChemBase ID: 231717
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: [nH]1c(nnc1COc1c(C)cccc1)S
• Canonical SMILES: Cc1ccccc1OCc1nnc([nH]1)S
• InChI: InChI=1S/C10H11N3OS/c1-7-4-2-3-5-8(7)14-6-9-11-10(15)13-12-9/h2-5H,6H2,1H3,(H2,11,12,13,15)
• InChIKey: OLIFRVJDHJLJOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylphenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2-methylphenoxymethyl)-4H-1,2,4-triazole-3-thiol
• Synonyms: 5-o-Tolyloxymethyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03988745
• PubChem SID: 164287627
• PubChem CID: 2535010

CALCULATED PROPERTIES

• Acid pKa: 7.514267
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8211912
• LogD (pH = 7.4): 1.5170505
• Log P: 1.825171
• Molar Refractivity: 62.1561 cm^3
• Polarizability: 23.210674 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.208

Product Information

• Purity: 95%