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

• ChemBase ID: 83371
• Molecular Formular: C10H10N4S
• Molecular Mass: 218.2782
• Monoisotopic Mass: 218.06261734
• SMILES: n1(c(=S)[nH]nc1c1ncccc1)CC=C
• Canonical SMILES: C=CCn1c(=S)[nH]nc1c1ccccn1
• 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)-3-(pyridin-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 4-(prop-2-en-1-yl)-5-(pyridin-2-yl)-2H-1,2,4-triazole-3-thione
• Synonyms: 4-(prop-2-en-1-yl)-3-(pyridin-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione; 2,4-Dihydro-4-(prop-2-en-1-yl)-5-(pyridin-2-yl)-3H-1,2,4-triazole-3-thione; 4-(Prop-2-en-1-yl)-5-(pyridin-2-yl)-4H-1,2,4-triazole-3-thiol; 4-Allyl-5-(pyridin-2-yl)-4H-1,2,4-triazole-3-thiol; 4-Allyl-2,4-dihydro-5-(pyridin-2-yl)-3H-1,2,4-triazole-3-thione

Database IDs

• CAS Number: 91813-63-7
• MDL Number: MFCD00099436
• PubChem SID: 162070489
• PubChem CID: 2780186

CALCULATED PROPERTIES

• Acid pKa: 7.672486
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3042169
• LogD (pH = 7.4): 2.1385612
• Log P: 2.3072894
• Molar Refractivity: 63.3575 cm^3
• Polarizability: 24.101532 Å^3
• Polar Surface Area: 40.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.352

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%