3-nitro-4-[[4-(4-phenylphenyl)triazol-1-yl]methyl]benzoic acid

C22H16N4O4 — CID 51355427

IUPAC3-nitro-4-[[4-(4-phenylphenyl)triazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccccc4)cc3)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H16N4O4/c27-22(28)18-10-11-19(21(12-18)26(29)30)13-25-14-20(23-24-25)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-12,14H,13H2,(H,27,28)
InChIKeyRCZYVGFQNYJZNR-UHFFFAOYSA-N
MW400.39 g/mol
LogP4.27
Rot. Bonds6

About 3-nitro-4-[[4-(4-phenylphenyl)triazol-1-yl]methyl]benzoic acid

3-nitro-4-[[4-(4-phenylphenyl)triazol-1-yl]methyl]benzoic acid (PubChem CID 51355427) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is 3-nitro-4-[[4-(4-phenylphenyl)triazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-nitro-4-[[4-(4-phenylphenyl)triazol-1-yl]methyl]benzoic acid
PubChem CID51355427
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name3-nitro-4-[[4-(4-phenylphenyl)triazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccccc4)cc3)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H16N4O4/c27-22(28)18-10-11-19(21(12-18)26(29)30)13-25-14-20(23-24-25)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-12,14H,13H2,(H,27,28)
InChIKeyRCZYVGFQNYJZNR-UHFFFAOYSA-N
XLogP4.27
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-nitro-4-[[4-(4-phenylphenyl)triazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-nitro-4-[[4-(4-phenylphenyl)triazol-1-yl]methyl]benzoic acid (CID 51355427) is 3-nitro-4-[[4-(4-phenylphenyl)triazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-nitro-4-[[4-(4-phenylphenyl)triazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-nitro-4-[[4-(4-phenylphenyl)triazol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccccc4)cc3)nn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[[4-(4-phenylphenyl)triazol-1-yl]methyl]benzoic acid?
The InChIKey is RCZYVGFQNYJZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4/c27-22(28)18-10-11-19(21(12-18)26(29)30)13-25-14-20(23-24-25)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-12,14H,13H2,(H,27,28).
What are the key properties of 3-nitro-4-[[4-(4-phenylphenyl)triazol-1-yl]methyl]benzoic acid?
3-nitro-4-[[4-(4-phenylphenyl)triazol-1-yl]methyl]benzoic acid has a molecular weight of 400.39 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[4-(4-phenylphenyl)triazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 51355427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).