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

• ChemBase ID: 27922
• Molecular Formular: C10H10N4S
• Molecular Mass: 218.2782
• Monoisotopic Mass: 218.06261734
• SMILES: n1(c(nnc1S)c1ncccc1)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1ccccn1
• InChI: InChI=1S/C10H10N4S/c1-2-7-14-9(12-13-10(14)15)8-5-3-4-6-11-8/h2-6H,1,7H2,(H,13,15)
• InChIKey: GQUMJEVEIZJHNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91813-63-7
• MDL Number: MFCD03945742
• PubChem SID: 160991229
• PubChem CID: 2780186

CALCULATED PROPERTIES

• Acid pKa: 7.8305106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8176891
• LogD (pH = 7.4): 1.6885848
• Log P: 1.8196553
• Molar Refractivity: 73.3442 cm^3
• Polarizability: 23.994865 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false