N-[(5E)-1-benzyl-5-[(4-nitrophenyl)iminohydrazinylidene]-1,2,4-triazol-4-yl]-N,4-dimethylbenzenesulfonamide

C23H22N8O4S — CID 71658588

IUPACN-[(5E)-1-benzyl-5-[(4-nitrophenyl)iminohydrazinylidene]-1,2,4-triazol-4-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)n2cnn(Cc3ccccc3)/c2=N\N=N\c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H22N8O4S/c1-18-8-14-22(15-9-18)36(34,35)28(2)30-17-24-29(16-19-6-4-3-5-7-19)23(30)26-27-25-20-10-12-21(13-11-20)31(32)33/h3-15,17H,16H2,1-2H3/b26-23+,27-25+
InChIKeyBPKVQEZFIXGXSQ-AOWSIEKHSA-N
MW506.55 g/mol
LogP3.51
Rot. Bonds8

About N-[(5E)-1-benzyl-5-[(4-nitrophenyl)iminohydrazinylidene]-1,2,4-triazol-4-yl]-N,4-dimethylbenzenesulfonamide

N-[(5E)-1-benzyl-5-[(4-nitrophenyl)iminohydrazinylidene]-1,2,4-triazol-4-yl]-N,4-dimethylbenzenesulfonamide (PubChem CID 71658588) has the molecular formula C23H22N8O4S and a molecular weight of 506.55 g/mol. Its IUPAC name is N-[(5E)-1-benzyl-5-[(4-nitrophenyl)iminohydrazinylidene]-1,2,4-triazol-4-yl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(5E)-1-benzyl-5-[(4-nitrophenyl)iminohydrazinylidene]-1,2,4-triazol-4-yl]-N,4-dimethylbenzenesulfonamide
PubChem CID71658588
Molecular FormulaC23H22N8O4S
Molecular Weight506.55 g/mol
Exact Mass506.15
IUPAC NameN-[(5E)-1-benzyl-5-[(4-nitrophenyl)iminohydrazinylidene]-1,2,4-triazol-4-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)n2cnn(Cc3ccccc3)/c2=N\N=N\c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H22N8O4S/c1-18-8-14-22(15-9-18)36(34,35)28(2)30-17-24-29(16-19-6-4-3-5-7-19)23(30)26-27-25-20-10-12-21(13-11-20)31(32)33/h3-15,17H,16H2,1-2H3/b26-23+,27-25+
InChIKeyBPKVQEZFIXGXSQ-AOWSIEKHSA-N
XLogP3.51
TPSA140.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5E)-1-benzyl-5-[(4-nitrophenyl)iminohydrazinylidene]-1,2,4-triazol-4-yl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(5E)-1-benzyl-5-[(4-nitrophenyl)iminohydrazinylidene]-1,2,4-triazol-4-yl]-N,4-dimethylbenzenesulfonamide (CID 71658588) is N-[(5E)-1-benzyl-5-[(4-nitrophenyl)iminohydrazinylidene]-1,2,4-triazol-4-yl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(5E)-1-benzyl-5-[(4-nitrophenyl)iminohydrazinylidene]-1,2,4-triazol-4-yl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(5E)-1-benzyl-5-[(4-nitrophenyl)iminohydrazinylidene]-1,2,4-triazol-4-yl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)n2cnn(Cc3ccccc3)/c2=N\N=N\c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[(5E)-1-benzyl-5-[(4-nitrophenyl)iminohydrazinylidene]-1,2,4-triazol-4-yl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is BPKVQEZFIXGXSQ-AOWSIEKHSA-N. The full InChI is InChI=1S/C23H22N8O4S/c1-18-8-14-22(15-9-18)36(34,35)28(2)30-17-24-29(16-19-6-4-3-5-7-19)23(30)26-27-25-20-10-12-21(13-11-20)31(32)33/h3-15,17H,16H2,1-2H3/b26-23+,27-25+.
What are the key properties of N-[(5E)-1-benzyl-5-[(4-nitrophenyl)iminohydrazinylidene]-1,2,4-triazol-4-yl]-N,4-dimethylbenzenesulfonamide?
N-[(5E)-1-benzyl-5-[(4-nitrophenyl)iminohydrazinylidene]-1,2,4-triazol-4-yl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 506.55 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-1-benzyl-5-[(4-nitrophenyl)iminohydrazinylidene]-1,2,4-triazol-4-yl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 71658588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).