methyl 8-[3-[1-(3-nitrophenyl)triazol-4-yl]anilino]-8-oxooctanoate

C23H25N5O5 — CID 46180687

IUPACmethyl 8-[3-[1-(3-nitrophenyl)triazol-4-yl]anilino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)Nc1cccc(-c2cn(-c3cccc([N+](=O)[O-])c3)nn2)c1
InChIInChI=1S/C23H25N5O5/c1-33-23(30)13-5-3-2-4-12-22(29)24-18-9-6-8-17(14-18)21-16-27(26-25-21)19-10-7-11-20(15-19)28(31)32/h6-11,14-16H,2-5,12-13H2,1H3,(H,24,29)
InChIKeyGFIADYDKVXFCGH-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.29
Rot. Bonds11

About methyl 8-[3-[1-(3-nitrophenyl)triazol-4-yl]anilino]-8-oxooctanoate

methyl 8-[3-[1-(3-nitrophenyl)triazol-4-yl]anilino]-8-oxooctanoate (PubChem CID 46180687) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is methyl 8-[3-[1-(3-nitrophenyl)triazol-4-yl]anilino]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[3-[1-(3-nitrophenyl)triazol-4-yl]anilino]-8-oxooctanoate
PubChem CID46180687
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Namemethyl 8-[3-[1-(3-nitrophenyl)triazol-4-yl]anilino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)Nc1cccc(-c2cn(-c3cccc([N+](=O)[O-])c3)nn2)c1
InChIInChI=1S/C23H25N5O5/c1-33-23(30)13-5-3-2-4-12-22(29)24-18-9-6-8-17(14-18)21-16-27(26-25-21)19-10-7-11-20(15-19)28(31)32/h6-11,14-16H,2-5,12-13H2,1H3,(H,24,29)
InChIKeyGFIADYDKVXFCGH-UHFFFAOYSA-N
XLogP4.29
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 8-[3-[1-(3-nitrophenyl)triazol-4-yl]anilino]-8-oxooctanoate 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

methyl 8-[3-[1-(4-tert-butylphenyl)triazol-4-yl]anilino]-8-oxooctanoate
CID 46180685
N-[3-[1-[3,5-bis(trifluoromethyl)phenyl]triazol-4-yl]phenyl]heptanamide
CID 162538468
11-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)undecanamide
CID 3354332
2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(3-nitrophenyl)acetamide
CID 7502877
methyl N-[3-(3-nitrophenyl)phenyl]carbamate
CID 110459530
4-(methylamino)-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670737
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 1338155
N-[3-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]hexanamide
CID 26161226
N-[3-(1-cyclohexyltriazol-4-yl)phenyl]-N'-hydroxyoctanediamide
CID 46179732
N-(3-methylphenyl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502695
2-(4-methoxyphenoxy)-N-(3-nitrophenyl)acetamide
CID 690203
3-(methylamino)-N-(3-nitrophenyl)propanamide
CID 60716317

Frequently Asked Questions

What is the IUPAC name of methyl 8-[3-[1-(3-nitrophenyl)triazol-4-yl]anilino]-8-oxooctanoate?
The IUPAC name of methyl 8-[3-[1-(3-nitrophenyl)triazol-4-yl]anilino]-8-oxooctanoate (CID 46180687) is methyl 8-[3-[1-(3-nitrophenyl)triazol-4-yl]anilino]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[3-[1-(3-nitrophenyl)triazol-4-yl]anilino]-8-oxooctanoate?
The canonical SMILES for methyl 8-[3-[1-(3-nitrophenyl)triazol-4-yl]anilino]-8-oxooctanoate is COC(=O)CCCCCCC(=O)Nc1cccc(-c2cn(-c3cccc([N+](=O)[O-])c3)nn2)c1.
What is the InChIKey of methyl 8-[3-[1-(3-nitrophenyl)triazol-4-yl]anilino]-8-oxooctanoate?
The InChIKey is GFIADYDKVXFCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-33-23(30)13-5-3-2-4-12-22(29)24-18-9-6-8-17(14-18)21-16-27(26-25-21)19-10-7-11-20(15-19)28(31)32/h6-11,14-16H,2-5,12-13H2,1H3,(H,24,29).
What are the key properties of methyl 8-[3-[1-(3-nitrophenyl)triazol-4-yl]anilino]-8-oxooctanoate?
methyl 8-[3-[1-(3-nitrophenyl)triazol-4-yl]anilino]-8-oxooctanoate has a molecular weight of 451.48 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[3-[1-(3-nitrophenyl)triazol-4-yl]anilino]-8-oxooctanoate is sourced from PubChem (CID 46180687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).