3-[5-[2-(4-chlorophenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid

C20H15ClN4O4 — CID 3570272

IUPAC3-[5-[2-(4-chlorophenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nn2c3ccccc3n(CC(=O)c3ccc(Cl)cc3)c2nc1=O
InChIInChI=1S/C20H15ClN4O4/c21-13-7-5-12(6-8-13)17(26)11-24-15-3-1-2-4-16(15)25-20(24)22-19(29)14(23-25)9-10-18(27)28/h1-8H,9-11H2,(H,27,28)
InChIKeyZQNZBSUIJIAUMN-UHFFFAOYSA-N
MW410.82 g/mol
LogP2.60
Rot. Bonds6

About 3-[5-[2-(4-chlorophenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid

3-[5-[2-(4-chlorophenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid (PubChem CID 3570272) has the molecular formula C20H15ClN4O4 and a molecular weight of 410.82 g/mol. Its IUPAC name is 3-[5-[2-(4-chlorophenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-(4-chlorophenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
PubChem CID3570272
Molecular FormulaC20H15ClN4O4
Molecular Weight410.82 g/mol
Exact Mass410.08
IUPAC Name3-[5-[2-(4-chlorophenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nn2c3ccccc3n(CC(=O)c3ccc(Cl)cc3)c2nc1=O
InChIInChI=1S/C20H15ClN4O4/c21-13-7-5-12(6-8-13)17(26)11-24-15-3-1-2-4-16(15)25-20(24)22-19(29)14(23-25)9-10-18(27)28/h1-8H,9-11H2,(H,27,28)
InChIKeyZQNZBSUIJIAUMN-UHFFFAOYSA-N
XLogP2.60
TPSA106.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.82
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(4-chlorophenyl)-2-oxoethyl]-2-methyl-[1,2,4]triazino[2,3-a]benzimidazol-3-one
CID 1492952
3-[5-(2-hydroxyethyl)-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
CID 1202077
3-(5-methyl-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl)propanoic acid
CID 705418
1-(4-chlorophenyl)-2-(2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)ethanone
CID 1038265
3-[5-[2-(4-fluorophenoxy)ethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
CID 16762701
2-[2-(4-chlorobenzoyl)benzimidazol-1-yl]-1-phenylethanone
CID 51032263
2-[2-(4-aminophenyl)-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl]acetic acid
CID 82588991
3-[3-oxo-4-(2-piperidin-1-ylethyl)-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
CID 3243524
1-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylpyrimido[1,2-a]benzimidazol-4-one
CID 16767176
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide
CID 44889187
1-(4-methoxyphenyl)-2-([1,2,4]triazolo[1,5-a]benzimidazol-4-yl)ethanone
CID 829976
ethyl 2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetate
CID 749138

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(4-chlorophenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[2-(4-chlorophenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid (CID 3570272) is 3-[5-[2-(4-chlorophenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-(4-chlorophenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-(4-chlorophenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid is O=C(O)CCc1nn2c3ccccc3n(CC(=O)c3ccc(Cl)cc3)c2nc1=O.
What is the InChIKey of 3-[5-[2-(4-chlorophenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid?
The InChIKey is ZQNZBSUIJIAUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O4/c21-13-7-5-12(6-8-13)17(26)11-24-15-3-1-2-4-16(15)25-20(24)22-19(29)14(23-25)9-10-18(27)28/h1-8H,9-11H2,(H,27,28).
What are the key properties of 3-[5-[2-(4-chlorophenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid?
3-[5-[2-(4-chlorophenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid has a molecular weight of 410.82 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(4-chlorophenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 3570272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).