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

• ChemBase ID: 241668
• Molecular Formular: C10H10ClN3OS
• Molecular Mass: 255.7239
• Monoisotopic Mass: 255.02331064
• SMILES: [nH]1c(nnc1COc1c(cc(cc1)Cl)C)S
• Canonical SMILES: Clc1ccc(c(c1)C)OCc1nnc([nH]1)S
• InChI: InChI=1S/C10H10ClN3OS/c1-6-4-7(11)2-3-8(6)15-5-9-12-10(16)14-13-9/h2-4H,5H2,1H3,(H2,12,13,14,16)
• InChIKey: NYPDAIVHRCUDCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06366741
• PubChem SID: 164297578
• PubChem CID: 2577537

CALCULATED PROPERTIES

• Acid pKa: 7.140158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4197457
• LogD (pH = 7.4): 1.8649616
• Log P: 2.4292157
• Molar Refractivity: 66.9609 cm^3
• Polarizability: 25.105413 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.78

Product Information

• Purity: 95%