4-(Prop-2-en-1-yl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Basic information
- CAS
187795-50-2- Standard SMILES
C=CCn1c(-c2cccs2)n[nH]c1=S- InChIKey
PKFGYLPKWBDFLD-UHFFFAOYSA-N- Molecular formula
- C9H9N3S2
- Average molar mass
- 223.3 g/mol
- Monoisotopic mass
- 223.02378965
Names & identifiers
- Preferred name
- 4-(Prop-2-en-1-yl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
- IUPAC
- 4-prop-2-enyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
- English name
- 4-Allyl-5-thien-2-yl-4H-1,2,4-triazole-3-thiol
- Molecular formula
- C9H9N3S2
- Molecular weight
- 223.32
Names & synonyms
187795-50-2DTXSID103516514-(prop-2-en-1-yl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thioneRefChem:289357DTXCID403027174-allyl-5-thien-2-yl-4H-1,2,4-triazole-3-thiolMFCD030325354-prop-2-enyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione4-allyl-5-(2-thienyl)-4H-1,2,4-triazole-3-thiol4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol4-Allyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol4-prop-2-enyl-3-(2-thienyl)-1,2,4-triazoline-5-thione
Show more names
ST5213656ZERO/001715ZINC00091955ZINC00304209AKOS BBS-00003488BUTTPARK 136\43-08CHEMBRDG-BB 3015775ART-CHEM-BB B015775
CHEMBL2376520ALBB-003220BBL015236SBB001864STK026529STK678194AKOS000268469AKOS001727992
Database identifiers
- CAS
187795-50-2- PubChem CID
- 706132
- DTXSID
DTXSID10351651- ChEMBL
CHEMBL2376520
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 88 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 288
Physicochemical properties
- Boiling point
- 309.8 · 309.8±44.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 7.94 · 7.94±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
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_code
- Xi
- hazard_class
- IRRITANT
- 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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