5-(4-chlorobenzyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
31405-23-9- Standard SMILES
CCn1c(Cc2ccc(Cl)cc2)n[nH]c1=S- InChIKey
MHQJBBXIVRRAOJ-UHFFFAOYSA-N- Molecular formula
- C11H12ClN3S
- Average molar mass
- 253.75 g/mol
- Monoisotopic mass
- 253.0440463
Names & identifiers
- Preferred name
- 5-(4-chlorobenzyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-[(4-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
- English name
- ART-CHEM-BB B018023
- Molecular formula
- C11H12ClN3S
- Molecular weight
- 253.75
Names & synonyms
5-(4-chlorobenzyl)-4-ethyl-4H-1,2,4-triazole-3-thiol31405-23-93-[(4-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thioneMFCD039007455-[(4-chlorophenyl)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiolDTXSID603960125-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazole-3-thiolALBB-003328BBL013352STK401147AKOS003313497VS-03773
Show more names
ART-CHEM-BB B018023CHEMBRDG-BB 30180235-(4-chlorobenzyl)-4-ethyl-2H-1,2,4-triazole-3-thione5-[(4-chlorophenyl)methyl]-4-ethyl-2H-1,2,4-triazole-3-thione5-(4-chlorobenzyl)-4-ethyl-4H-1,2,4-triazole-3-thiol(SALTDATA: FREE)3H-1,2,4-Triazole-3-thione, 5-[(4-chlorophenyl)methyl]-4-ethyl-2,4-dihydro-
CS-0318118ST50845507H22724F3077265-[(4-Chlorophenyl)methyl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
31405-23-9- PubChem CID
- 3757933
- DTXSID
DTXSID60396012
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 59.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 298
Physicochemical properties
- 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
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Compound notes
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