Basic information
- CAS
337487-15-7- Standard SMILES
CCn1c(-c2ccc(Br)cc2)n[nH]c1=S- InChIKey
LJRDNMVJGVAETG-UHFFFAOYSA-N- Molecular formula
- C10H10BrN3S
- Average molar mass
- 284.18 g/mol
- Monoisotopic mass
- 282.97788
Names & identifiers
- Preferred name
- 5-(4-bromophenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-(4-bromophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
- English name
- ART-CHEM-BB B017972
- Molecular formula
- C10H10BrN3S
- Molecular weight
- 284.18
Names & synonyms
5-(4-bromophenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol337487-15-7MFCD020463043-(4-bromophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione5-(4-bromophenyl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione5-(4-bromophenyl)-4-ethyl-1,2,4-triazole-3-thiolDTXSID80353768ALBB-003256BBL017183CCG-23848MFCD03995237STK441890
Show more names
SBB009418ZINC00203030BAS 01290464ZINC00244766TIMTEC-BB SBB009418CHEMBRDG-BB 3017972ART-CHEM-BB B017972
AKOS000581826AKOS001699272AT31261VS-05926CS-0314884ST50426603AG-690/13704094F307708
Database identifiers
- CAS
337487-15-7- PubChem CID
- 752184
- DTXSID
DTXSID80353768
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 59.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 284
Physicochemical properties
- Boiling point
- 330.1 · 330.1±44.0 °C(Predicted)
- Density
- 1.6 · 1.60±0.1 g/cm3(Predicted)
- pka
- 7.99 · 7.99±0.20(Predicted)
- 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
- hazard_code
- Xi
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers1 total
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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