1H-Tetrazole, 5-[[(4-nitrophenyl)methyl]thio]-1-phenyl-
Basic information
- CAS
81645-83-2- Standard SMILES
O=[N+]([O-])c1ccc(CSc2nnnn2-c2ccccc2)cc1- InChIKey
XINSQOLXINNYJA-UHFFFAOYSA-N- Molecular formula
- C14H11N5O2S
- Average molar mass
- 313.34 g/mol
- Monoisotopic mass
- 313.06334578
Names & identifiers
- Preferred name
- 1H-Tetrazole, 5-[[(4-nitrophenyl)methyl]thio]-1-phenyl-
- IUPAC
- 5-[(4-nitrophenyl)methylsulfanyl]-1-phenyltetrazole
- English name
- 1H-Tetrazole, 5-[[(4-nitrophenyl)methyl]thio]-1-phenyl-
- Molecular formula
- C14H11N5O2S
- Molecular weight
- 313.33
Names & synonyms
81645-83-21H-Tetrazole, 5-[[(4-nitrophenyl)methyl]thio]-1-phenyl-5-[(4-nitrophenyl)methylsulfanyl]-1-phenyltetrazole5-{[(4-Nitrophenyl)methyl]sulfanyl}-1-phenyl-1H-tetrazole5-((4-nitrobenzyl)thio)-1-phenyl-1H-tetrazole5-[(4-nitrobenzyl)thio]-1-phenyl-1H-tetrazoleCBMicro_0375365-[(4-nitrobenzyl)sulfanyl]-1-phenyl-1H-tetrazoleSCHEMBL10960723DTXSID50351675XINSQOLXINNYJA-UHFFFAOYSA-NSTK033198
Show more names
AKOS001648456BIM-0037522.P001ST4072638EU-0019796ST504287465-(4-Nitro-benzylsulfanyl)-1-phenyl-1H-tetrazole5-[(4-nitrophenyl)methylthio]-1-phenyl-1,2,3,4-tetraazole
Database identifiers
- CAS
81645-83-2- PubChem CID
- 706655
- DTXSID
DTXSID50351675- Nikkaji
- J834.160E
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 367
Physicochemical properties
- Boiling point
- 547.8 · 547.8±52.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- -0.03 · -0.03±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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