5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 88509
• Molecular Formular: C7H7Cl2N5S
• Molecular Mass: 264.13498
• Monoisotopic Mass: 262.97992161
• SMILES: n1cn(c(c1Cl)Cl)Cc1nnc(n1C)S
• Canonical SMILES: Clc1ncn(c1Cl)Cc1nnc(n1C)S
• InChI: InChI=1S/C7H7Cl2N5S/c1-13-4(11-12-7(13)15)2-14-3-10-5(8)6(14)9/h3H,2H2,1H3,(H,12,15)
• InChIKey: JIFYHCAKBJLMHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazole-3-thiol; 5-(4,5-Dichloroimidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 175202-31-0
• MDL Number: MFCD00084995
• PubChem SID: 162075455
• PubChem CID: 2736097

CALCULATED PROPERTIES

• Acid pKa: 6.7169347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9154023
• LogD (pH = 7.4): 0.24868107
• Log P: 0.9415802
• Molar Refractivity: 64.0719 cm^3
• Polarizability: 23.316988 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%