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

• ChemBase ID: 276782
• Molecular Formular: C7H7N5S
• Molecular Mass: 193.22898
• Monoisotopic Mass: 193.04221625
• SMILES: n1(c(n[nH]c1=S)c1ncccc1)N
• Canonical SMILES: Nn1c(=S)[nH]nc1c1ccccn1
• InChI: InChI=1S/C7H7N5S/c8-12-6(10-11-7(12)13)5-3-1-2-4-9-5/h1-4H,8H2,(H,11,13)
• InChIKey: QBQOSTNDZHXSKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-(pyridin-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 4-amino-5-(pyridin-2-yl)-2H-1,2,4-triazole-3-thione
• Synonyms: 4-amino-3-(pyridin-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

Database IDs

• MDL Number: MFCD03030242
• PubChem SID: 164332692
• PubChem CID: 12885514

CALCULATED PROPERTIES

• Acid pKa: 7.44594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0493274
• LogD (pH = 7.4): 0.8055743
• Log P: 1.0558878
• Molar Refractivity: 53.7822 cm^3
• Polarizability: 20.24582 Å^3
• Polar Surface Area: 66.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.212

Product Information

• Purity: 95%