3-(ethylsulfanyl)-5-(4-nitrophenyl)-4-phenyl-4H-1,2,4-triazole
Basic information
- CAS
5859-61-0- Standard SMILES
CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1- InChIKey
OIZNFKHDSVVNOU-UHFFFAOYSA-N- Molecular formula
- C16H14N4O2S
- Average molar mass
- 326.4 g/mol
- Monoisotopic mass
- 326.08374688
Names & identifiers
- Preferred name
- 3-(ethylsulfanyl)-5-(4-nitrophenyl)-4-phenyl-4H-1,2,4-triazole
- IUPAC
- 3-ethylsulfanyl-5-(4-nitrophenyl)-4-phenyl-1,2,4-triazole
Names & synonyms
5859-61-03-(ethylthio)-5-(4-nitrophenyl)-4-phenyl-4H-1,2,4-triazole3-(ethylsulfanyl)-5-(4-nitrophenyl)-4-phenyl-4H-1,2,4-triazole3-(ethylsulfanyl)-5-{4-nitrophenyl}-4-phenyl-4H-1,2,4-triazoleCambridge id 5859610DTXSID909741403-ethylsulfanyl-5-(4-nitrophenyl)-4-phenyl-1,2,4-triazoleSTL012077AKOS000584950ST50259262AB00099518-01AG-690/40697506
Show more names
3-ethylthio-5-(4-nitrophenyl)-4-phenyl-1,2,4-triazole
Database identifiers
- CAS
5859-61-0- PubChem CID
- 798310
- DTXSID
DTXSID90974140
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 392
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Related reactions
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Compound notes
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