2H,3H-[1,2,4]triazolo[4,3-a]pyridine-3-thione

• ChemBase ID: 113157
• Molecular Formular: C6H5N3S
• Molecular Mass: 151.189
• Monoisotopic Mass: 151.02041818
• SMILES: n12c(=S)[nH]nc1cccc2
• Canonical SMILES: S=c1[nH]nc2n1cccc2
• InChI: InChI=1S/C6H5N3S/c10-6-8-7-5-3-1-2-4-9(5)6/h1-4H,(H,8,10)
• InChIKey: ZQMDNIPQCWNIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
• IUPAC Traditional name: 2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
• Synonyms: 2H-[1,2,4]Triazolo[4,3-a]pyridine-3-thione; 1,2,4-Triazolo[4,3-a]pyridine-3-thiol; 1,2,4-三唑[4,3-a]吡啶-3-硫醇

Database IDs

• CAS Number: 6952-68-7
• MDL Number: MFCD03783345; MFCD00709893
• PubChem SID: 162097709
• PubChem CID: 676422

CALCULATED PROPERTIES

• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 7.649479
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3743254
• LogD (pH = 7.4): 1.201203
• Log P: 1.3771614
• Molar Refractivity: 44.7359 cm^3
• Polarizability: 16.284788 Å^3

PROPERTIES

Physical Property

• Melting Point: 209-210°C
• Partition Coefficient: 2.845

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 96%