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

• ChemBase ID: 12758
• Molecular Formular: C11H12N4S
• Molecular Mass: 232.30478
• Monoisotopic Mass: 232.0782674
• SMILES: n1nc(n(c1S)CC(=C)C)c1ccncc1
• Canonical SMILES: CC(=C)Cn1c(S)nnc1c1ccncc1
• InChI: InChI=1S/C11H12N4S/c1-8(2)7-15-10(13-14-11(15)16)9-3-5-12-6-4-9/h3-6H,1,7H2,2H3,(H,14,16)
• InChIKey: GYHJQLOQTQUOHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01163889
• PubChem SID: 160976065
• PubChem CID: 726845

CALCULATED PROPERTIES

• Acid pKa: 7.8497415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.666494
• LogD (pH = 7.4): 1.5508363
• Log P: 1.6771663
• Molar Refractivity: 77.9982 cm^3
• Polarizability: 25.828815 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.772

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%