(E)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(4-methoxy-3-nitrophenyl)methanimine

C16H17N7O3 — CID 5350246

IUPAC(E)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(4-methoxy-3-nitrophenyl)methanimine
SMILESCOc1ccc(/C=N/n2c(C)nnc2-n2nc(C)cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N7O3/c1-10-7-11(2)21(20-10)16-19-18-12(3)22(16)17-9-13-5-6-15(26-4)14(8-13)23(24)25/h5-9H,1-4H3/b17-9+
InChIKeyDZHBAFGVPWLQBL-RQZCQDPDSA-N
MW355.36 g/mol
LogP2.19
Rot. Bonds5

About (E)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(4-methoxy-3-nitrophenyl)methanimine

(E)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(4-methoxy-3-nitrophenyl)methanimine (PubChem CID 5350246) has the molecular formula C16H17N7O3 and a molecular weight of 355.36 g/mol. Its IUPAC name is (E)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(4-methoxy-3-nitrophenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(4-methoxy-3-nitrophenyl)methanimine
PubChem CID5350246
Molecular FormulaC16H17N7O3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name(E)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(4-methoxy-3-nitrophenyl)methanimine
SMILESCOc1ccc(/C=N/n2c(C)nnc2-n2nc(C)cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N7O3/c1-10-7-11(2)21(20-10)16-19-18-12(3)22(16)17-9-13-5-6-15(26-4)14(8-13)23(24)25/h5-9H,1-4H3/b17-9+
InChIKeyDZHBAFGVPWLQBL-RQZCQDPDSA-N
XLogP2.19
TPSA113.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxy-5-nitrophenyl)methanimine
CID 7027167
N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-methoxyphenyl)methanimine
CID 1335555
(E)-1-(4-tert-butylphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 45037734
1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 3943394
1-(2,5-dimethoxy-4-nitrophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
CID 3495052
3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8872790
4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol
CID 136832238
4-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-3-nitrophenol
CID 2164539
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine
CID 9244483
(Z)-1-(3-bromo-4-methoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
CID 9244975
4-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,2-dimethylbenzene
CID 11000537
4-[(Z)-(3-butoxy-4-methoxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872841

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(4-methoxy-3-nitrophenyl)methanimine?
The IUPAC name of (E)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(4-methoxy-3-nitrophenyl)methanimine (CID 5350246) is (E)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(4-methoxy-3-nitrophenyl)methanimine.
What is the SMILES notation for (E)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(4-methoxy-3-nitrophenyl)methanimine?
The canonical SMILES for (E)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(4-methoxy-3-nitrophenyl)methanimine is COc1ccc(/C=N/n2c(C)nnc2-n2nc(C)cc2C)cc1[N+](=O)[O-].
What is the InChIKey of (E)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(4-methoxy-3-nitrophenyl)methanimine?
The InChIKey is DZHBAFGVPWLQBL-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H17N7O3/c1-10-7-11(2)21(20-10)16-19-18-12(3)22(16)17-9-13-5-6-15(26-4)14(8-13)23(24)25/h5-9H,1-4H3/b17-9+.
What are the key properties of (E)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(4-methoxy-3-nitrophenyl)methanimine?
(E)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(4-methoxy-3-nitrophenyl)methanimine has a molecular weight of 355.36 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(4-methoxy-3-nitrophenyl)methanimine is sourced from PubChem (CID 5350246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).