4-(Propan-2-yl)-5-(pyridin-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Basic information
- CAS
90871-43-5- Standard SMILES
CC(C)n1c(-c2ccncc2)n[nH]c1=S- InChIKey
JCEBCTLZJBGPKG-UHFFFAOYSA-N- Molecular formula
- C10H12N4S
- Average molar mass
- 220.3 g/mol
- Monoisotopic mass
- 220.07826757
Names & identifiers
- Preferred name
- 4-(Propan-2-yl)-5-(pyridin-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
- IUPAC
- 4-propan-2-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
- English name
- CHEMBRDG-BB 4012405
- Molecular formula
- C10H12N4S
- Molecular weight
- 220.29
Names & synonyms
90871-43-5DTXSID803595634-(Propan-2-yl)-5-(pyridin-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thioneRefChem:289371DTXCID603106174-Isopropyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol4-ISOPROPYL-5-PYRIDIN-4-YL-4H-1,2,4-TRIAZOLE-3-THIOLMFCD086915584-propan-2-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione4-(propan-2-yl)-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiolHMS1594C15MLS000621313
Show more names
CHEMBRDG-BB 4012405UKRORGSYN-BB BBV-50964044-isopropyl-5-pyridin-4-yl-4H-1,2,4-triazole-3-thiol(SALTDATA: FREE)3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-(1-methylethyl)-5-(4-pyridinyl)-
CHEMBL1456574HMS2699E14STK946049AKOS004111937AKOS024347395AT31259SDCCGMLS-0065294.P001BS-38598
Database identifiers
- CAS
90871-43-5- PubChem CID
- 971075
- DTXSID
DTXSID80359563- ChEMBL
CHEMBL1456574
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 72.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 281
Experimental & physicochemical properties
Solubility18.9 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 317 · 317.0±34.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 7.61 · 7.61±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
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Related reactions
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Compound notes
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