4-phenyl-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 113165
• Molecular Formular: C8H7N3S
• Molecular Mass: 177.22628
• Monoisotopic Mass: 177.03606824
• SMILES: n1(c(=S)[nH]nc1)c1ccccc1
• Canonical SMILES: S=c1[nH]ncn1c1ccccc1
• InChI: InChI=1S/C8H7N3S/c12-8-10-9-6-11(8)7-4-2-1-3-5-7/h1-6H,(H,10,12)
• InChIKey: PUGUFBAPNSPHHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 4-phenyl-2H-1,2,4-triazole-3-thione
• Synonyms: 4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione

Database IDs

• CAS Number: 5373-72-8
• MDL Number: MFCD00186737
• PubChem SID: 162098568
• PubChem CID: 786454

CALCULATED PROPERTIES

• Acid pKa: 7.3648853
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.157503
• LogD (pH = 7.4): 1.8780359
• Log P: 2.162947
• Molar Refractivity: 51.3403 cm^3
• Polarizability: 19.720541 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.086

Product Information

• Purity: 95+%