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

• ChemBase ID: 11640
• Molecular Formular: C10H10N4S
• Molecular Mass: 218.2782
• Monoisotopic Mass: 218.06261734
• SMILES: n1(c(nnc1S)c1cnccc1)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1cccnc1
• InChI: InChI=1S/C10H10N4S/c1-2-6-14-9(12-13-10(14)15)8-4-3-5-11-7-8/h2-5,7H,1,6H2,(H,13,15)
• InChIKey: JMESIDOADDYLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-pyridin-3-yl-4H-[1,2,4]triazole-3-thiol; 4-allyl-5-pyridin-3-yl-4H-1,2,4-triazole-3-thiol; 4-allyl-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 80570-89-4
• MDL Number: MFCD00453109; MFCD01038800
• PubChem SID: 160974947
• PubChem CID: 758288

CALCULATED PROPERTIES

• Acid pKa: 7.7948275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4206133
• LogD (pH = 7.4): 1.2931349
• Log P: 1.433805
• Molar Refractivity: 73.7162 cm^3
• Polarizability: 23.98791 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.223

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%