3-[3-(7-butyl-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]propanoic acid

C20H24N4O3 — CID 142830310

IUPAC3-[3-(7-butyl-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]propanoic acid
SMILESCCCCc1nc(CC)c2c(=O)[nH]c(-c3cccc(CCC(=O)O)c3)nn12
InChIInChI=1S/C20H24N4O3/c1-3-5-9-16-21-15(4-2)18-20(27)22-19(23-24(16)18)14-8-6-7-13(12-14)10-11-17(25)26/h6-8,12H,3-5,9-11H2,1-2H3,(H,25,26)(H,22,23,27)
InChIKeyHOKUXTVDVSLCPL-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.01
Rot. Bonds8

About 3-[3-(7-butyl-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]propanoic acid

3-[3-(7-butyl-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]propanoic acid (PubChem CID 142830310) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[3-(7-butyl-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(7-butyl-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]propanoic acid
PubChem CID142830310
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name3-[3-(7-butyl-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]propanoic acid
SMILESCCCCc1nc(CC)c2c(=O)[nH]c(-c3cccc(CCC(=O)O)c3)nn12
InChIInChI=1S/C20H24N4O3/c1-3-5-9-16-21-15(4-2)18-20(27)22-19(23-24(16)18)14-8-6-7-13(12-14)10-11-17(25)26/h6-8,12H,3-5,9-11H2,1-2H3,(H,25,26)(H,22,23,27)
InChIKeyHOKUXTVDVSLCPL-UHFFFAOYSA-N
XLogP3.01
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(7-butyl-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]propanoic acid?
The IUPAC name of 3-[3-(7-butyl-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]propanoic acid (CID 142830310) is 3-[3-(7-butyl-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(7-butyl-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(7-butyl-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]propanoic acid is CCCCc1nc(CC)c2c(=O)[nH]c(-c3cccc(CCC(=O)O)c3)nn12.
What is the InChIKey of 3-[3-(7-butyl-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]propanoic acid?
The InChIKey is HOKUXTVDVSLCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-3-5-9-16-21-15(4-2)18-20(27)22-19(23-24(16)18)14-8-6-7-13(12-14)10-11-17(25)26/h6-8,12H,3-5,9-11H2,1-2H3,(H,25,26)(H,22,23,27).
What are the key properties of 3-[3-(7-butyl-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]propanoic acid?
3-[3-(7-butyl-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]propanoic acid has a molecular weight of 368.44 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7-butyl-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 142830310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).