3-(ethylsulfanyl)-4H-1,2,4-triazole

• ChemBase ID: 82169
• Molecular Formular: C4H7N3S
• Molecular Mass: 129.18348
• Monoisotopic Mass: 129.03606824
• SMILES: [nH]1c(nnc1)SCC
• Canonical SMILES: CCSc1nnc[nH]1
• InChI: InChI=1S/C4H7N3S/c1-2-8-4-5-3-6-7-4/h3H,2H2,1H3,(H,5,6,7)
• InChIKey: UHIOXHCBRKQOTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylsulfanyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 3-(ethylsulfanyl)-4H-1,2,4-triazole
• Synonyms: 3-(ethylthio)-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD01312672
• PubChem SID: 162069288
• PubChem CID: 2778186

CALCULATED PROPERTIES

• Acid pKa: 8.903366
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.45947915
• LogD (pH = 7.4): 0.4477797
• Log P: 0.45982125
• Molar Refractivity: 36.259 cm^3
• Polarizability: 13.033488 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true