5-benzyl-2,3-dihydro-1H-1,2,4-triazole-3-thione

• ChemBase ID: 239704
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: n1c(=S)[nH][nH]c1Cc1ccccc1
• Canonical SMILES: S=c1[nH][nH]c(n1)Cc1ccccc1
• InChI: InChI=1S/C9H9N3S/c13-9-10-8(11-12-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12,13)
• InChIKey: MAGFPLALYSZUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00233242
• PubChem SID: 164295614
• PubChem CID: 684567

CALCULATED PROPERTIES

• Acid pKa: 8.102396
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4713402
• LogD (pH = 7.4): 1.401113
• Log P: 1.472381
• Molar Refractivity: 66.2933 cm^3
• Polarizability: 21.583233 Å^3
• Polar Surface Area: 36.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.574

Product Information

• Purity: 95%