4-[[4-[4-(2-carboxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid

C23H16N4O6 — CID 66571764

IUPAC4-[[4-[4-(2-carboxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccccc4C(=O)O)cc3)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H16N4O6/c28-22(29)16-9-10-17(21(11-16)27(32)33)12-26-13-20(24-25-26)15-7-5-14(6-8-15)18-3-1-2-4-19(18)23(30)31/h1-11,13H,12H2,(H,28,29)(H,30,31)
InChIKeyYJEOSHSLFWMFMN-UHFFFAOYSA-N
MW444.40 g/mol
LogP3.96
Rot. Bonds7

About 4-[[4-[4-(2-carboxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid

4-[[4-[4-(2-carboxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid (PubChem CID 66571764) has the molecular formula C23H16N4O6 and a molecular weight of 444.40 g/mol. Its IUPAC name is 4-[[4-[4-(2-carboxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[[4-[4-(2-carboxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid
PubChem CID66571764
Molecular FormulaC23H16N4O6
Molecular Weight444.40 g/mol
Exact Mass444.11
IUPAC Name4-[[4-[4-(2-carboxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccccc4C(=O)O)cc3)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H16N4O6/c28-22(29)16-9-10-17(21(11-16)27(32)33)12-26-13-20(24-25-26)15-7-5-14(6-8-15)18-3-1-2-4-19(18)23(30)31/h1-11,13H,12H2,(H,28,29)(H,30,31)
InChIKeyYJEOSHSLFWMFMN-UHFFFAOYSA-N
XLogP3.96
TPSA148.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-4-[[4-(4-phenylphenyl)triazol-1-yl]methyl]benzoic acid
CID 51355427
4-[[4-(aminomethyl)triazol-1-yl]methyl]-3-nitrobenzamide
CID 62053947
1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid
CID 55135385
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684
3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride
CID 174766301
2-[4-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]phenyl]benzoic acid
CID 166385430
4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride
CID 146047931
3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid
CID 70140909
4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride
CID 68980738
2-[4-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]phenyl]benzoic acid
CID 166385432
4-(2-carboxyphenyl)-2-(4-carboxyphenyl)benzoic acid
CID 102275934
3-nitro-4-prop-2-enylbenzoic acid
CID 118878034

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-carboxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid?
The IUPAC name of 4-[[4-[4-(2-carboxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid (CID 66571764) is 4-[[4-[4-(2-carboxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[[4-[4-(2-carboxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid?
The canonical SMILES for 4-[[4-[4-(2-carboxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid is O=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccccc4C(=O)O)cc3)nn2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[4-[4-(2-carboxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid?
The InChIKey is YJEOSHSLFWMFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O6/c28-22(29)16-9-10-17(21(11-16)27(32)33)12-26-13-20(24-25-26)15-7-5-14(6-8-15)18-3-1-2-4-19(18)23(30)31/h1-11,13H,12H2,(H,28,29)(H,30,31).
What are the key properties of 4-[[4-[4-(2-carboxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid?
4-[[4-[4-(2-carboxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid has a molecular weight of 444.40 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2-carboxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid is sourced from PubChem (CID 66571764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).