Basic information
- CAS
714941-42-1- Standard SMILES
COc1ccc(Cl)cc1CSc1nc(C)n[nH]1- InChIKey
HCSZKWSWCNRAPP-UHFFFAOYSA-N- Molecular formula
- C11H12ClN3OS
- Average molar mass
- 269.75 g/mol
- Monoisotopic mass
- 269.0389609
Names & identifiers
- Preferred name
- 3-[(5-chloro-2-methoxybenzyl)thio]-5-methyl-4H-1,2,4-triazole
- IUPAC
- 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
- English name
- 3-[(5-chloro-2-methoxybenzyl)thio]-5-methyl-4H-1,2,4-triazole
- Molecular formula
- C11H12ClN3OS
- Molecular weight
- 269.75
Names & synonyms
3-[(5-chloro-2-methoxybenzyl)thio]-5-methyl-4H-1,2,4-triazole3-((5-chloro-2-methoxybenzyl)thio)-5-methyl-4H-1,2,4-triazoleSMR000036427MLS000080352CHEMBL1306877HMS2465C15STK8474483-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazoleAKOS005627728AKOS030522022AJ-292/423509825-[(5-chloro-2-methoxybenzyl)sulfanyl]-3-methyl-1H-1,2,4-triazole
Show more names
1H-1,2,4-Triazole, 5-[[(5-chloro-2-methoxyphenyl)methyl]thio]-3-methyl-
Database identifiers
- CAS
714941-42-1- PubChem CID
- 662295
- ChEMBL
CHEMBL1306877
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 76.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 247
Physicochemical properties
- Boiling point
- 460.4 · 460.4±55.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 9.23 · 9.23±0.40(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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