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

• ChemBase ID: 230020
• Molecular Formular: C17H15Cl2N3OS
• Molecular Mass: 380.2915
• Monoisotopic Mass: 379.03128848
• SMILES: n1(c(nnc1COc1c(cc(cc1)Cl)Cl)S)c1c(ccc(c1)C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCc1nnc(n1c1cc(C)ccc1C)S
• InChI: InChI=1S/C17H15Cl2N3OS/c1-10-3-4-11(2)14(7-10)22-16(20-21-17(22)24)9-23-15-6-5-12(18)8-13(15)19/h3-8H,9H2,1-2H3,(H,21,24)
• InChIKey: VDPBTUIKFLHONI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dichlorophenoxymethyl)-4-(2,5-dimethylphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2,4-dichlorophenoxymethyl)-4-(2,5-dimethylphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(2,4-Dichloro-phenoxymethyl)-4-(2,5-dimethyl-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD02720460
• PubChem SID: 164285930
• PubChem CID: 2369507

CALCULATED PROPERTIES

• Acid pKa: 7.2314115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.686229
• LogD (pH = 7.4): 4.318159
• Log P: 4.694
• Molar Refractivity: 111.8005 cm^3
• Polarizability: 38.99586 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.7

Product Information

• Purity: 95%