8-(3-carboxypyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid

C16H8F3N5O5 — CID 11350297

IUPAC8-(3-carboxypyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILESO=C(O)c1ccn(-c2cc3c(cc2C(F)(F)F)[nH]c(=O)c2nc(C(=O)O)nn23)c1
InChIInChI=1S/C16H8F3N5O5/c17-16(18,19)7-3-8-10(4-9(7)23-2-1-6(5-23)14(26)27)24-12(13(25)20-8)21-11(22-24)15(28)29/h1-5H,(H,20,25)(H,26,27)(H,28,29)
InChIKeyICSNMCAHMCVSOB-UHFFFAOYSA-N
MW407.26 g/mol
LogP1.78
Rot. Bonds3

About 8-(3-carboxypyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid

8-(3-carboxypyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid (PubChem CID 11350297) has the molecular formula C16H8F3N5O5 and a molecular weight of 407.26 g/mol. Its IUPAC name is 8-(3-carboxypyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name8-(3-carboxypyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
PubChem CID11350297
Molecular FormulaC16H8F3N5O5
Molecular Weight407.26 g/mol
Exact Mass407.05
IUPAC Name8-(3-carboxypyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILESO=C(O)c1ccn(-c2cc3c(cc2C(F)(F)F)[nH]c(=O)c2nc(C(=O)O)nn23)c1
InChIInChI=1S/C16H8F3N5O5/c17-16(18,19)7-3-8-10(4-9(7)23-2-1-6(5-23)14(26)27)24-12(13(25)20-8)21-11(22-24)15(28)29/h1-5H,(H,20,25)(H,26,27)(H,28,29)
InChIKeyICSNMCAHMCVSOB-UHFFFAOYSA-N
XLogP1.78
TPSA142.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 8-(3-carboxypyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(3-carboxypyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The IUPAC name of 8-(3-carboxypyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid (CID 11350297) is 8-(3-carboxypyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 8-(3-carboxypyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The canonical SMILES for 8-(3-carboxypyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid is O=C(O)c1ccn(-c2cc3c(cc2C(F)(F)F)[nH]c(=O)c2nc(C(=O)O)nn23)c1.
What is the InChIKey of 8-(3-carboxypyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The InChIKey is ICSNMCAHMCVSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N5O5/c17-16(18,19)7-3-8-10(4-9(7)23-2-1-6(5-23)14(26)27)24-12(13(25)20-8)21-11(22-24)15(28)29/h1-5H,(H,20,25)(H,26,27)(H,28,29).
What are the key properties of 8-(3-carboxypyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
8-(3-carboxypyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid has a molecular weight of 407.26 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-carboxypyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 11350297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).