5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid

C19H10F3N5O5 — CID 11744212

IUPAC5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccnc3ccc(OC(F)(F)F)cc23)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H10F3N5O5/c20-19(21,22)32-12-5-6-14-13(9-12)15(7-8-23-14)26-17(16(18(28)29)24-25-26)10-1-3-11(4-2-10)27(30)31/h1-9H,(H,28,29)
InChIKeyXEDSSOQYJRGYMG-UHFFFAOYSA-N
MW445.31 g/mol
LogP3.99
Rot. Bonds5

About 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid

5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid (PubChem CID 11744212) has the molecular formula C19H10F3N5O5 and a molecular weight of 445.31 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid
PubChem CID11744212
Molecular FormulaC19H10F3N5O5
Molecular Weight445.31 g/mol
Exact Mass445.06
IUPAC Name5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccnc3ccc(OC(F)(F)F)cc23)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H10F3N5O5/c20-19(21,22)32-12-5-6-14-13(9-12)15(7-8-23-14)26-17(16(18(28)29)24-25-26)10-1-3-11(4-2-10)27(30)31/h1-9H,(H,28,29)
InChIKeyXEDSSOQYJRGYMG-UHFFFAOYSA-N
XLogP3.99
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid?
The IUPAC name of 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid (CID 11744212) is 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid is O=C(O)c1nnn(-c2ccnc3ccc(OC(F)(F)F)cc23)c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid?
The InChIKey is XEDSSOQYJRGYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F3N5O5/c20-19(21,22)32-12-5-6-14-13(9-12)15(7-8-23-14)26-17(16(18(28)29)24-25-26)10-1-3-11(4-2-10)27(30)31/h1-9H,(H,28,29).
What are the key properties of 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid?
5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid has a molecular weight of 445.31 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 11744212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).