4-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoic acid

C18H15N5O2 — CID 20921364

IUPAC4-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoic acid
SMILESCCc1nnc2c(Nc3ccc(C(=O)O)cc3)nc3ccccc3n12
InChIInChI=1S/C18H15N5O2/c1-2-15-21-22-17-16(19-12-9-7-11(8-10-12)18(24)25)20-13-5-3-4-6-14(13)23(15)17/h3-10H,2H2,1H3,(H,19,20)(H,24,25)
InChIKeyBYWVCRVIYOANJS-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.28
Rot. Bonds4

About 4-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoic acid

4-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoic acid (PubChem CID 20921364) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 4-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoic acid
PubChem CID20921364
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name4-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoic acid
SMILESCCc1nnc2c(Nc3ccc(C(=O)O)cc3)nc3ccccc3n12
InChIInChI=1S/C18H15N5O2/c1-2-15-21-22-17-16(19-12-9-7-11(8-10-12)18(24)25)20-13-5-3-4-6-14(13)23(15)17/h3-10H,2H2,1H3,(H,19,20)(H,24,25)
InChIKeyBYWVCRVIYOANJS-UHFFFAOYSA-N
XLogP3.28
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoic acid with MolForge

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Related Compounds

1-ethyl-N-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 22432522
1-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 45106063
methyl 4-[(3-ethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)amino]benzoate
CID 20927479
[4-(4-hydroxyanilino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
CID 135550931
propyl 4-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)benzoate
CID 20880184
1-ethyl-4-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 20921368
4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoic acid
CID 59113312
(2S)-1-amino-3-(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)propan-2-ol
CID 70081241
N-(3-acetylphenyl)-2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53028757
4-(3,5-dimethylpyrazol-1-yl)-1-ethyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 22432448
4-[([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)methyl]benzoic acid
CID 20880177
N-(3,5-dimethylphenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 22431969

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoic acid (CID 20921364) is 4-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoic acid is CCc1nnc2c(Nc3ccc(C(=O)O)cc3)nc3ccccc3n12.
What is the InChIKey of 4-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoic acid?
The InChIKey is BYWVCRVIYOANJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2/c1-2-15-21-22-17-16(19-12-9-7-11(8-10-12)18(24)25)20-13-5-3-4-6-14(13)23(15)17/h3-10H,2H2,1H3,(H,19,20)(H,24,25).
What are the key properties of 4-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoic acid?
4-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoic acid has a molecular weight of 333.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoic acid is sourced from PubChem (CID 20921364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).