4-tert-butyl-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 269405
• Molecular Formular: C6H11N3S
• Molecular Mass: 157.23664
• Monoisotopic Mass: 157.06736837
• SMILES: n1(c(=S)[nH]nc1)C(C)(C)C
• Canonical SMILES: CC(n1cn[nH]c1=S)(C)C
• InChI: InChI=1S/C6H11N3S/c1-6(2,3)9-4-7-8-5(9)10/h4H,1-3H3,(H,8,10)
• InChIKey: REKNDUSQAVVPII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00120352
• PubChem SID: 164325315
• PubChem CID: 2804858

CALCULATED PROPERTIES

• Acid pKa: 7.88366
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5572915
• LogD (pH = 7.4): 1.4462259
• Log P: 1.5589482
• Molar Refractivity: 45.3683 cm^3
• Polarizability: 17.494461 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.5

Product Information

• Purity: 95%