5-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
117320-61-3- Standard SMILES
S=c1nc(-c2cccc(Cl)c2)[nH][nH]1- InChIKey
NTQZVPQAJQHJLJ-UHFFFAOYSA-N- Molecular formula
- C8H6ClN3S
- Average molar mass
- 211.67 g/mol
- Monoisotopic mass
- 210.9970961
Names & identifiers
- Preferred name
- 5-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 5-(3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
- English name
- ASISCHEM D51170
- Molecular formula
- C8H6ClN3S
- Molecular weight
- 211.67
Names & synonyms
5-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol117320-61-3DTXSID40353724RefChem:299671DTXCID503047875-(3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thioneMFCD086915555-(3-chlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thioneMLS-0237172.00013-(3-chlorophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thioneMLS000710770cid_749987
Show more names
ASISCHEM D51170CHEMBRDG-BB 40124003H-1,2,4-Triazole-3-thione, 5-(3-chlorophenyl)-1,2-dihydro-5-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol(SALTDATA: FREE)
CHEMBL1352830SCHEMBL31429182BDBM46612HMS2643A05KUC104345NBBL012650BBL035688KSC-10-46
Database identifiers
- CAS
117320-61-3- PubChem CID
- 749987
- DTXSID
DTXSID40353724- ChEMBL
CHEMBL1352830
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 68.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 254
Experimental & physicochemical properties
Solubility11.2 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
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Related reactions
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Compound notes
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