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

C22H16N4O5 — CID 66571862

IUPAC4-[[4-[4-(4-hydroxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccc(O)cc4)cc3)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H16N4O5/c27-19-9-7-15(8-10-19)14-1-3-16(4-2-14)20-13-25(24-23-20)12-18-6-5-17(22(28)29)11-21(18)26(30)31/h1-11,13,27H,12H2,(H,28,29)
InChIKeyRTCKJEAKEJPCOE-UHFFFAOYSA-N
MW416.39 g/mol
LogP3.97
Rot. Bonds6

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

4-[[4-[4-(4-hydroxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid (PubChem CID 66571862) has the molecular formula C22H16N4O5 and a molecular weight of 416.39 g/mol. Its IUPAC name is 4-[[4-[4-(4-hydroxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[[4-[4-(4-hydroxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid
PubChem CID66571862
Molecular FormulaC22H16N4O5
Molecular Weight416.39 g/mol
Exact Mass416.11
IUPAC Name4-[[4-[4-(4-hydroxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccc(O)cc4)cc3)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H16N4O5/c27-19-9-7-15(8-10-19)14-1-3-16(4-2-14)20-13-25(24-23-20)12-18-6-5-17(22(28)29)11-21(18)26(30)31/h1-11,13,27H,12H2,(H,28,29)
InChIKeyRTCKJEAKEJPCOE-UHFFFAOYSA-N
XLogP3.97
TPSA131.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 53.97
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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(4-hydroxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid?
The IUPAC name of 4-[[4-[4-(4-hydroxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid (CID 66571862) is 4-[[4-[4-(4-hydroxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[[4-[4-(4-hydroxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid?
The canonical SMILES for 4-[[4-[4-(4-hydroxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid is O=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccc(O)cc4)cc3)nn2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[4-[4-(4-hydroxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid?
The InChIKey is RTCKJEAKEJPCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O5/c27-19-9-7-15(8-10-19)14-1-3-16(4-2-14)20-13-25(24-23-20)12-18-6-5-17(22(28)29)11-21(18)26(30)31/h1-11,13,27H,12H2,(H,28,29).
What are the key properties of 4-[[4-[4-(4-hydroxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid?
4-[[4-[4-(4-hydroxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid has a molecular weight of 416.39 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(4-hydroxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid is sourced from PubChem (CID 66571862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).