1-[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine

C17H14BrN5O4 — CID 4613385

IUPAC1-[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1ccc(OCCOc2ccc(Br)cc2)c(C=Nn2cnnc2)c1
InChIInChI=1S/C17H14BrN5O4/c18-14-1-4-16(5-2-14)26-7-8-27-17-6-3-15(23(24)25)9-13(17)10-21-22-11-19-20-12-22/h1-6,9-12H,7-8H2
InChIKeyFGGVPWSRDQXHIW-UHFFFAOYSA-N
MW432.23 g/mol
LogP3.29
Rot. Bonds8

About 1-[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine

1-[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 4613385) has the molecular formula C17H14BrN5O4 and a molecular weight of 432.23 g/mol. Its IUPAC name is 1-[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID4613385
Molecular FormulaC17H14BrN5O4
Molecular Weight432.23 g/mol
Exact Mass431.02
IUPAC Name1-[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1ccc(OCCOc2ccc(Br)cc2)c(C=Nn2cnnc2)c1
InChIInChI=1S/C17H14BrN5O4/c18-14-1-4-16(5-2-14)26-7-8-27-17-6-3-15(23(24)25)9-13(17)10-21-22-11-19-20-12-22/h1-6,9-12H,7-8H2
InChIKeyFGGVPWSRDQXHIW-UHFFFAOYSA-N
XLogP3.29
TPSA104.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2275373
1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2311769
(E)-1-(2-chloro-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6861205
(5Z)-5-[[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271094
1-[5-chloro-2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2241166
5-nitro-2-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol
CID 136759510
1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 23884700
(E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 21381196
1-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3823384
(E)-1-(5-nitro-2-phenylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 21381198
5-nitro-2-(3-phenoxypropoxy)benzaldehyde
CID 60602345
[[2-[2-(4-tert-butylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]urea
CID 4314608

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 4613385) is 1-[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine is O=[N+]([O-])c1ccc(OCCOc2ccc(Br)cc2)c(C=Nn2cnnc2)c1.
What is the InChIKey of 1-[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is FGGVPWSRDQXHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O4/c18-14-1-4-16(5-2-14)26-7-8-27-17-6-3-15(23(24)25)9-13(17)10-21-22-11-19-20-12-22/h1-6,9-12H,7-8H2.
What are the key properties of 1-[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
1-[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 432.23 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 4613385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).