4-Methyl-3-[(3-nitrophenyl)methylthio]-1,2,4-triazole
Basic information
- CAS
6521-61-5- Standard SMILES
Cn1cnnc1SCc1cccc([N+](=O)[O-])c1- InChIKey
GCQPJYDXJJHBRU-UHFFFAOYSA-N- Molecular formula
- C10H10N4O2S
- Average molar mass
- 250.28 g/mol
- Monoisotopic mass
- 250.05244675
Names & identifiers
- Preferred name
- 4-Methyl-3-[(3-nitrophenyl)methylthio]-1,2,4-triazole
- IUPAC
- 4-methyl-3-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
Names & synonyms
ST510242166521-61-5DTXSID40366657AKOS001044743SR-01000056680SR-01000056680-1Z198138924-methyl-3-[(3-nitrophenyl)methylthio]-1,2,4-triazole4-Methyl-3-{[(3-nitrophenyl)methyl]sulfanyl}-4H-1,2,4-triazole
Database identifiers
- CAS
6521-61-5- PubChem CID
- 2129135
- DTXSID
DTXSID40366657
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 274
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Compound notes
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