5-ethyl-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27720
• Molecular Formular: C7H11N3S
• Molecular Mass: 169.24734
• Monoisotopic Mass: 169.06736837
• SMILES: n1(c(nnc1CC)S)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1CC
• InChI: InChI=1S/C7H11N3S/c1-3-5-10-6(4-2)8-9-7(10)11/h3H,1,4-5H2,2H3,(H,9,11)
• InChIKey: XZBZKFSXOSSXLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-ethyl-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-ethyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03423406
• PubChem SID: 160991027
• PubChem CID: 17126465

CALCULATED PROPERTIES

• Acid pKa: 7.9570823
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4484509
• LogD (pH = 7.4): 1.348508
• Log P: 1.4503077
• Molar Refractivity: 49.8391 cm^3
• Polarizability: 18.21661 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false