4-[1-(4-nitrophenyl)triazol-4-yl]benzoic acid

C15H10N4O4 — CID 122190557

IUPAC4-[1-(4-nitrophenyl)triazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(-c3ccc([N+](=O)[O-])cc3)nn2)cc1
InChIInChI=1S/C15H10N4O4/c20-15(21)11-3-1-10(2-4-11)14-9-18(17-16-14)12-5-7-13(8-6-12)19(22)23/h1-9H,(H,20,21)
InChIKeyXQPPWPRYWXNXIK-UHFFFAOYSA-N
MW310.27 g/mol
LogP2.54
Rot. Bonds4

About 4-[1-(4-nitrophenyl)triazol-4-yl]benzoic acid

4-[1-(4-nitrophenyl)triazol-4-yl]benzoic acid (PubChem CID 122190557) has the molecular formula C15H10N4O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 4-[1-(4-nitrophenyl)triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-nitrophenyl)triazol-4-yl]benzoic acid
PubChem CID122190557
Molecular FormulaC15H10N4O4
Molecular Weight310.27 g/mol
Exact Mass310.07
IUPAC Name4-[1-(4-nitrophenyl)triazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(-c3ccc([N+](=O)[O-])cc3)nn2)cc1
InChIInChI=1S/C15H10N4O4/c20-15(21)11-3-1-10(2-4-11)14-9-18(17-16-14)12-5-7-13(8-6-12)19(22)23/h1-9H,(H,20,21)
InChIKeyXQPPWPRYWXNXIK-UHFFFAOYSA-N
XLogP2.54
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 52.54
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 4-[1-(4-nitrophenyl)triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-(4-nitrophenyl)triazol-4-yl]benzoic acid (CID 122190557) is 4-[1-(4-nitrophenyl)triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-nitrophenyl)triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-nitrophenyl)triazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cn(-c3ccc([N+](=O)[O-])cc3)nn2)cc1.
What is the InChIKey of 4-[1-(4-nitrophenyl)triazol-4-yl]benzoic acid?
The InChIKey is XQPPWPRYWXNXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O4/c20-15(21)11-3-1-10(2-4-11)14-9-18(17-16-14)12-5-7-13(8-6-12)19(22)23/h1-9H,(H,20,21).
What are the key properties of 4-[1-(4-nitrophenyl)triazol-4-yl]benzoic acid?
4-[1-(4-nitrophenyl)triazol-4-yl]benzoic acid has a molecular weight of 310.27 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-nitrophenyl)triazol-4-yl]benzoic acid is sourced from PubChem (CID 122190557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).