5-[2-(4-chlorophenyl)-2-oxoethyl]-2-methyl-[1,2,4]triazino[2,3-a]benzimidazol-3-one

C18H13ClN4O2 — CID 1492952

IUPAC5-[2-(4-chlorophenyl)-2-oxoethyl]-2-methyl-[1,2,4]triazino[2,3-a]benzimidazol-3-one
SMILESCc1nn2c3ccccc3n(CC(=O)c3ccc(Cl)cc3)c2nc1=O
InChIInChI=1S/C18H13ClN4O2/c1-11-17(25)20-18-22(10-16(24)12-6-8-13(19)9-7-12)14-4-2-3-5-15(14)23(18)21-11/h2-9H,10H2,1H3
InChIKeyCCTKNJWHSCSFHX-UHFFFAOYSA-N
MW352.78 g/mol
LogP2.89
Rot. Bonds3

About 5-[2-(4-chlorophenyl)-2-oxoethyl]-2-methyl-[1,2,4]triazino[2,3-a]benzimidazol-3-one

5-[2-(4-chlorophenyl)-2-oxoethyl]-2-methyl-[1,2,4]triazino[2,3-a]benzimidazol-3-one (PubChem CID 1492952) has the molecular formula C18H13ClN4O2 and a molecular weight of 352.78 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)-2-oxoethyl]-2-methyl-[1,2,4]triazino[2,3-a]benzimidazol-3-one.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)-2-oxoethyl]-2-methyl-[1,2,4]triazino[2,3-a]benzimidazol-3-one
PubChem CID1492952
Molecular FormulaC18H13ClN4O2
Molecular Weight352.78 g/mol
Exact Mass352.07
IUPAC Name5-[2-(4-chlorophenyl)-2-oxoethyl]-2-methyl-[1,2,4]triazino[2,3-a]benzimidazol-3-one
SMILESCc1nn2c3ccccc3n(CC(=O)c3ccc(Cl)cc3)c2nc1=O
InChIInChI=1S/C18H13ClN4O2/c1-11-17(25)20-18-22(10-16(24)12-6-8-13(19)9-7-12)14-4-2-3-5-15(14)23(18)21-11/h2-9H,10H2,1H3
InChIKeyCCTKNJWHSCSFHX-UHFFFAOYSA-N
XLogP2.89
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[2-(4-chlorophenyl)-2-oxoethyl]-2-methyl-[1,2,4]triazino[2,3-a]benzimidazol-3-one with MolForge

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Related Compounds

5-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-methyl-[1,2,4]triazino[2,3-a]benzimidazol-3-one
CID 5300216
3-[5-[2-(4-chlorophenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
CID 3570272
2-methyl-5-(2-oxo-2-thiophen-2-ylethyl)-[1,2,4]triazino[2,3-a]benzimidazol-3-one
CID 777752
1-(4-chlorophenyl)-2-(2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)ethanone
CID 1038265
1-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylpyrimido[1,2-a]benzimidazol-4-one
CID 16767176
ethyl 2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetate
CID 749138
2-[2-(4-chlorobenzoyl)benzimidazol-1-yl]-1-phenylethanone
CID 51032263
1-(4-methoxyphenyl)-2-([1,2,4]triazolo[1,5-a]benzimidazol-4-yl)ethanone
CID 829976
1-(4-chlorophenyl)-2-[2-[4-(dimethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]ethanone
CID 67462508
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone
CID 3917059
1-(4-chlorophenyl)-2-[2-[(2-methylphenoxy)methyl]benzimidazol-1-yl]ethanone
CID 16997817
5-chloro-2-[2-(4-chlorophenyl)-2-oxoethyl]-4-methylpyridazin-3-one
CID 166162785

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)-2-oxoethyl]-2-methyl-[1,2,4]triazino[2,3-a]benzimidazol-3-one?
The IUPAC name of 5-[2-(4-chlorophenyl)-2-oxoethyl]-2-methyl-[1,2,4]triazino[2,3-a]benzimidazol-3-one (CID 1492952) is 5-[2-(4-chlorophenyl)-2-oxoethyl]-2-methyl-[1,2,4]triazino[2,3-a]benzimidazol-3-one.
What is the SMILES notation for 5-[2-(4-chlorophenyl)-2-oxoethyl]-2-methyl-[1,2,4]triazino[2,3-a]benzimidazol-3-one?
The canonical SMILES for 5-[2-(4-chlorophenyl)-2-oxoethyl]-2-methyl-[1,2,4]triazino[2,3-a]benzimidazol-3-one is Cc1nn2c3ccccc3n(CC(=O)c3ccc(Cl)cc3)c2nc1=O.
What is the InChIKey of 5-[2-(4-chlorophenyl)-2-oxoethyl]-2-methyl-[1,2,4]triazino[2,3-a]benzimidazol-3-one?
The InChIKey is CCTKNJWHSCSFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2/c1-11-17(25)20-18-22(10-16(24)12-6-8-13(19)9-7-12)14-4-2-3-5-15(14)23(18)21-11/h2-9H,10H2,1H3.
What are the key properties of 5-[2-(4-chlorophenyl)-2-oxoethyl]-2-methyl-[1,2,4]triazino[2,3-a]benzimidazol-3-one?
5-[2-(4-chlorophenyl)-2-oxoethyl]-2-methyl-[1,2,4]triazino[2,3-a]benzimidazol-3-one has a molecular weight of 352.78 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)-2-oxoethyl]-2-methyl-[1,2,4]triazino[2,3-a]benzimidazol-3-one is sourced from PubChem (CID 1492952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).