7-phenyl-5H,6H,7H-imidazo[2,1-c][1,2,4]triazole-3-thiol

• ChemBase ID: 115560
• Molecular Formular: C10H10N4S
• Molecular Mass: 218.2782
• Monoisotopic Mass: 218.06261734
• SMILES: c12n(c(nn1)S)CCN2c1ccccc1
• Canonical SMILES: Sc1nnc2n1CCN2c1ccccc1
• InChI: InChI=1S/C10H10N4S/c15-10-12-11-9-13(6-7-14(9)10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,15)
• InChIKey: WYFDXQYBQFSRIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-phenyl-5H,6H,7H-imidazo[2,1-c][1,2,4]triazole-3-thiol
• IUPAC Traditional name: 7-phenyl-5H,6H-imidazo[2,1-c][1,2,4]triazole-3-thiol
• Synonyms: 7-phenyl-6,7-dihydro-5H-imidazo[2,1-c][1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD11986644
• PubChem SID: 162100785
• PubChem CID: 33677741

CALCULATED PROPERTIES

• Acid pKa: 7.875815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.069901
• LogD (pH = 7.4): 1.9519253
• Log P: 2.0717843
• Molar Refractivity: 62.496 cm^3
• Polarizability: 22.93238 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.553

Product Information

• Purity: 95+%