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

• ChemBase ID: 230296
• Molecular Formular: C21H19N3S
• Molecular Mass: 345.46066
• Monoisotopic Mass: 345.12996862
• SMILES: n1(c(nnc1S)Cc1c2c(ccc1)cccc2)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1c(nnc1S)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H19N3S/c1-14-10-11-19(15(2)12-14)24-20(22-23-21(24)25)13-17-8-5-7-16-6-3-4-9-18(16)17/h3-12H,13H2,1-2H3,(H,23,25)
• InChIKey: IAVUBXLLTJHRKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(2,4-Dimethyl-phenyl)-5-naphthalen-1-ylmethyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03479998
• PubChem SID: 164286206
• PubChem CID: 2356956

CALCULATED PROPERTIES

• Acid pKa: 8.207713
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0010567
• LogD (pH = 7.4): 4.941048
• Log P: 5.002
• Molar Refractivity: 117.4009 cm^3
• Polarizability: 42.106396 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.639

Product Information

• Purity: 95%