4-[([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)methyl]benzoic acid

C17H13N5O2 — CID 20880177

IUPAC4-[([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2nc3ccccc3n3cnnc23)cc1
InChIInChI=1S/C17H13N5O2/c23-17(24)12-7-5-11(6-8-12)9-18-15-16-21-19-10-22(16)14-4-2-1-3-13(14)20-15/h1-8,10H,9H2,(H,18,20)(H,23,24)
InChIKeyMQZHIGTYHWMDGB-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.59
Rot. Bonds4

About 4-[([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)methyl]benzoic acid

4-[([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)methyl]benzoic acid (PubChem CID 20880177) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is 4-[([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)methyl]benzoic acid
PubChem CID20880177
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC Name4-[([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2nc3ccccc3n3cnnc23)cc1
InChIInChI=1S/C17H13N5O2/c23-17(24)12-7-5-11(6-8-12)9-18-15-16-21-19-10-22(16)14-4-2-1-3-13(14)20-15/h1-8,10H,9H2,(H,18,20)(H,23,24)
InChIKeyMQZHIGTYHWMDGB-UHFFFAOYSA-N
XLogP2.59
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)methyl]benzoic acid?
The IUPAC name of 4-[([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)methyl]benzoic acid (CID 20880177) is 4-[([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)methyl]benzoic acid?
The canonical SMILES for 4-[([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)methyl]benzoic acid is O=C(O)c1ccc(CNc2nc3ccccc3n3cnnc23)cc1.
What is the InChIKey of 4-[([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)methyl]benzoic acid?
The InChIKey is MQZHIGTYHWMDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2/c23-17(24)12-7-5-11(6-8-12)9-18-15-16-21-19-10-22(16)14-4-2-1-3-13(14)20-15/h1-8,10H,9H2,(H,18,20)(H,23,24).
What are the key properties of 4-[([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)methyl]benzoic acid?
4-[([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)methyl]benzoic acid has a molecular weight of 319.32 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)methyl]benzoic acid is sourced from PubChem (CID 20880177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).