Basic information
- CAS
57295-49-5- Standard SMILES
CSc1n[nH]c(-c2ccc(Cl)cc2)n1- InChIKey
YXVAYMRODBYXIQ-UHFFFAOYSA-N- Molecular formula
- C9H8ClN3S
- Average molar mass
- 225.7 g/mol
- Monoisotopic mass
- 225.0127461
Names & identifiers
- Preferred name
- 3-(4-Chlorophenyl)-5-(methylthio)-4H-1,2,4-triazole
- IUPAC
- 5-(4-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazole
Names & synonyms
57295-49-53-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE3-(4-chlorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazoleDTXSID20332299RefChem:92420DTXCID602833923-(4-chlorophenyl)-5-(methylthio)-1H-1,2,4-triazole3-(4-CHLOROPHENYL)-5-(METHYLSULFANYL)-1H-1,2,4-TRIAZOLE1wbgMaybridge3_004658L7GWP3G5UBL03
Show more names
CHEMBL225664SCHEMBL8158453SCHEMBL237524821H-1,2,4-Triazole, 3-(4-chlorophenyl)-5-(methylthio)-HMS1444D16HMS3604E06CCG-1594EBC-66091
Database identifiers
- CAS
57295-49-5- PubChem CID
- 449127
- DTXSID
DTXSID20332299- ChEMBL
CHEMBL225664- UNII
- L7GWP3G5UB
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 66.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 185
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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