4-propyl-5-pyridin-4-yl-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
90871-45-7- Standard SMILES
CCCn1c(-c2ccncc2)n[nH]c1=S- InChIKey
LZRLGHCSTYKCRQ-UHFFFAOYSA-N- Molecular formula
- C10H12N4S
- Average molar mass
- 220.3 g/mol
- Monoisotopic mass
- 220.07826757
Names & identifiers
- Preferred name
- 4-propyl-5-pyridin-4-yl-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-propyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
- English name
- 4-Propyl-5-pyridin-4-yl-4H-1,2,4-triazole-3-thiol
- Molecular formula
- C10H12N4S
- Molecular weight
- 220.29
Names & synonyms
90871-45-74-propyl-5-pyridin-4-yl-4H-1,2,4-triazole-3-thiolMFCD051341154-propyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol4-propyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione4-Propyl-5-(4-pyridinyl)-4H-1,2,4-triazole-3-thiolOprea1_825121MLS000765291SCHEMBL1544660CHEMBL1560556DTXSID40359206HMS1666C17
Show more names
AKOS BBR-004250CHEMBRDG-BB 40124044-propyl-5-pyridin-4-yl-4H-1,2,4-triazole-3-thiol(SALTDATA: FREE)
HMS2734E16STL381292AKOS000117548BS-36495SMR000288696CS-0117328ST50285481EN300-09643
Database identifiers
- CAS
90871-45-7- PubChem CID
- 951876
- DTXSID
DTXSID40359206- ChEMBL
CHEMBL1560556
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 72.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 271
Experimental & physicochemical properties
Solubility27.9 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- 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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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