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

• ChemBase ID: 239683
• Molecular Formular: C9H9N5S
• Molecular Mass: 219.26626
• Monoisotopic Mass: 219.05786631
• SMILES: n1(c(nnc1S)c1nccnc1)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1cnccn1
• InChI: InChI=1S/C9H9N5S/c1-2-5-14-8(12-13-9(14)15)7-6-10-3-4-11-7/h2-4,6H,1,5H2,(H,13,15)
• InChIKey: MMLSOLMKEDLYOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02258401
• PubChem SID: 164295593
• PubChem CID: 1282446

CALCULATED PROPERTIES

• Acid pKa: 7.5616517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59836334
• LogD (pH = 7.4): 0.38537547
• Log P: 0.60198295
• Molar Refractivity: 71.1873 cm^3
• Polarizability: 23.10697 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.606

Product Information

• Purity: 95%