3-[(3-ethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)amino]benzoic acid

C18H15N5O2 — CID 20927486

IUPAC3-[(3-ethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)amino]benzoic acid
SMILESCCc1nnc2c3ccccc3nc(Nc3cccc(C(=O)O)c3)n12
InChIInChI=1S/C18H15N5O2/c1-2-15-21-22-16-13-8-3-4-9-14(13)20-18(23(15)16)19-12-7-5-6-11(10-12)17(24)25/h3-10H,2H2,1H3,(H,19,20)(H,24,25)
InChIKeyINDKHRIZOIEPIG-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.28
Rot. Bonds4

About 3-[(3-ethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)amino]benzoic acid

3-[(3-ethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)amino]benzoic acid (PubChem CID 20927486) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-[(3-ethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-ethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)amino]benzoic acid
PubChem CID20927486
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name3-[(3-ethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)amino]benzoic acid
SMILESCCc1nnc2c3ccccc3nc(Nc3cccc(C(=O)O)c3)n12
InChIInChI=1S/C18H15N5O2/c1-2-15-21-22-16-13-8-3-4-9-14(13)20-18(23(15)16)19-12-7-5-6-11(10-12)17(24)25/h3-10H,2H2,1H3,(H,19,20)(H,24,25)
InChIKeyINDKHRIZOIEPIG-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)amino]benzoic acid?
The IUPAC name of 3-[(3-ethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)amino]benzoic acid (CID 20927486) is 3-[(3-ethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(3-ethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)amino]benzoic acid?
The canonical SMILES for 3-[(3-ethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)amino]benzoic acid is CCc1nnc2c3ccccc3nc(Nc3cccc(C(=O)O)c3)n12.
What is the InChIKey of 3-[(3-ethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)amino]benzoic acid?
The InChIKey is INDKHRIZOIEPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2/c1-2-15-21-22-16-13-8-3-4-9-14(13)20-18(23(15)16)19-12-7-5-6-11(10-12)17(24)25/h3-10H,2H2,1H3,(H,19,20)(H,24,25).
What are the key properties of 3-[(3-ethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)amino]benzoic acid?
3-[(3-ethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-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 3-[(3-ethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)amino]benzoic acid is sourced from PubChem (CID 20927486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).