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

• ChemBase ID: 27868
• Molecular Formular: C10H10ClN3OS
• Molecular Mass: 255.7239
• Monoisotopic Mass: 255.02331064
• SMILES: n1(c(nnc1COc1ccc(Cl)cc1)S)C
• Canonical SMILES: Clc1ccc(cc1)OCc1nnc(n1C)S
• InChI: InChI=1S/C10H10ClN3OS/c1-14-9(12-13-10(14)16)6-15-8-4-2-7(11)3-5-8/h2-5H,6H2,1H3,(H,13,16)
• InChIKey: SHNVNBCQCBLEDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 424798-45-8
• MDL Number: MFCD01975372
• PubChem SID: 160991175
• PubChem CID: 1133229

CALCULATED PROPERTIES

• Acid pKa: 7.155218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1303065
• LogD (pH = 7.4): 1.7267225
• Log P: 2.1394703
• Molar Refractivity: 66.8164 cm^3
• Polarizability: 25.101276 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.284

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%