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

• ChemBase ID: 10940
• Molecular Formular: C10H10N4S
• Molecular Mass: 218.2782
• Monoisotopic Mass: 218.06261734
• SMILES: n1(c(nnc1S)c1ccncc1)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1ccncc1
• InChI: InChI=1S/C10H10N4S/c1-2-7-14-9(12-13-10(14)15)8-3-5-11-6-4-8/h2-6H,1,7H2,(H,13,15)
• InChIKey: YDSITGDYTVXFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90842-92-5
• MDL Number: MFCD00098122; MFCD01038799
• PubChem SID: 160974247
• PubChem CID: 738549

CALCULATED PROPERTIES

• Acid pKa: 7.781435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4228061
• LogD (pH = 7.4): 1.2894808
• Log P: 1.433805
• Molar Refractivity: 73.7162 cm^3
• Polarizability: 23.985332 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.562

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%