Basic information
- CAS
369394-90-1- Standard SMILES
CCn1c(-c2cc(Cl)ccc2OC)n[nH]c1=S- InChIKey
JQCJLZNTDPXCNE-UHFFFAOYSA-N- Molecular formula
- C11H12ClN3OS
- Average molar mass
- 269.75 g/mol
- Monoisotopic mass
- 269.0389609
Names & identifiers
- Preferred name
- 5-(5-chloro-2-methoxyphenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-(5-chloro-2-methoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
- English name
- ART-CHEM-BB B017987
- Molecular formula
- C11H12ClN3OS
- Molecular weight
- 269.75
Names & synonyms
5-(5-chloro-2-methoxyphenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol369394-90-1DTXSID60351489RefChem:300131DTXCID40302555MFCD037968913-(5-chloro-2-methoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione5-(5-Chloro-2-methoxyphenyl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thioneSMR000141459MLS000534023CHEMBL1466857JQCJLZNTDPXCNE-UHFFFAOYSA-N
Show more names
IVK/1416592ZINC00082862ZINC01297054STOCK2S-61429CHEMBRDG-BB 3017987ART-CHEM-BB B017987
HMS2274F115-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazole-3-thiolALBB-003286BBL017167STK441842STL590796AKOS001671548AKOS003312345
Database identifiers
- CAS
369394-90-1- PubChem CID
- 701674
- DTXSID
DTXSID60351489- ChEMBL
CHEMBL1466857
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 69 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 337
Physicochemical properties
- Boiling point
- 369.4 · 369.4±52.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 7.85 · 7.85±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
Suppliers2 total
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
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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