4-allyl-5-(4-chlorobenzyl)-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
667437-95-8- Standard SMILES
C=CCn1c(Cc2ccc(Cl)cc2)n[nH]c1=S- InChIKey
TVXKKKRBRPDOED-UHFFFAOYSA-N- Molecular formula
- C12H12ClN3S
- Average molar mass
- 265.76 g/mol
- Monoisotopic mass
- 265.0440463
Names & identifiers
- Preferred name
- 4-allyl-5-(4-chlorobenzyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
- English name
- ART-CHEM-BB B018024
- Molecular formula
- C12H12ClN3S
- Molecular weight
- 265.76
Names & synonyms
4-allyl-5-(4-chlorobenzyl)-4H-1,2,4-triazole-3-thiol667437-95-8MFCD039007473-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione5-[(4-chlorophenyl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol5-(4-chlorobenzyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiolDTXSID10404575ALBB-003329BBL017245STK442560AKOS003313499VS-05983
Show more names
IVK/4021376CHEMBRDG-BB 3018024ART-CHEM-BB B0180244-allyl-5-(4-chlorobenzyl)-2H-1,2,4-triazole-3-thione4-allyl-5-[(4-chlorophenyl)methyl]-2H-1,2,4-triazole-3-thione5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-2H-1,2,4-triazole-3-thione4-allyl-5-(4-chlorobenzyl)-4H-1,2,4-triazole-3-thiol(SALTDATA: FREE)3H-1,2,4-Triazole-3-thione, 5-[(4-chlorophenyl)methyl]-2,4-dihydro-4-(2-propen-1-yl)-
CS-0322686ST50846214H22725F3077274-allyl-3-[(4-chlorophenyl)methyl]-1H-1,2,4-triazole-5-thione5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thiol5-[(4-Chlorophenyl)methyl]-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
667437-95-8- PubChem CID
- 4586575
- DTXSID
DTXSID10404575
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 59.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 335
Physicochemical properties
- Boiling point
- 360.1 · 360.1±52.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 8.79 · 8.79±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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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