2-[2-(4-chlorophenyl)-2-oxoethyl]-7-(methoxymethyl)-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C21H17ClN4O3 — CID 95920394

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]-7-(methoxymethyl)-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOCc1cc2nn(CC(=O)c3ccc(Cl)cc3)c(=O)n2c(-c2ccccc2)n1
InChIInChI=1S/C21H17ClN4O3/c1-29-13-17-11-19-24-25(12-18(27)14-7-9-16(22)10-8-14)21(28)26(19)20(23-17)15-5-3-2-4-6-15/h2-11H,12-13H2,1H3
InChIKeyROSQHCOAAILAMH-UHFFFAOYSA-N
MW408.85 g/mol
LogP3.24
Rot. Bonds6

About 2-[2-(4-chlorophenyl)-2-oxoethyl]-7-(methoxymethyl)-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

2-[2-(4-chlorophenyl)-2-oxoethyl]-7-(methoxymethyl)-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 95920394) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]-7-(methoxymethyl)-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]-7-(methoxymethyl)-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID95920394
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]-7-(methoxymethyl)-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOCc1cc2nn(CC(=O)c3ccc(Cl)cc3)c(=O)n2c(-c2ccccc2)n1
InChIInChI=1S/C21H17ClN4O3/c1-29-13-17-11-19-24-25(12-18(27)14-7-9-16(22)10-8-14)21(28)26(19)20(23-17)15-5-3-2-4-6-15/h2-11H,12-13H2,1H3
InChIKeyROSQHCOAAILAMH-UHFFFAOYSA-N
XLogP3.24
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-acetamidophenyl)-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53156670
N-[(4-fluorophenyl)methyl]-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 95920407
N-(3-methoxyphenyl)-2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
CID 53156563
2-[2-(4-chlorophenyl)-2-oxoethyl]-5-cyclopropyl-4-phenyl-1,2,4-triazol-3-one
CID 90542428
2-[5-(4-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 53156606
5-(3-chlorophenyl)-7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 53156620
2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 56528700
5-[2-(4-chlorophenyl)-2-oxoethyl]-2-methyl-[1,2,4]triazino[2,3-a]benzimidazol-3-one
CID 1492952
2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53156568
2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 53156630
3-[2-(4-chlorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one
CID 79374810
N-(3-chloro-2-methylphenyl)-2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53156653

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]-7-(methoxymethyl)-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]-7-(methoxymethyl)-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 95920394) is 2-[2-(4-chlorophenyl)-2-oxoethyl]-7-(methoxymethyl)-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]-7-(methoxymethyl)-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]-7-(methoxymethyl)-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is COCc1cc2nn(CC(=O)c3ccc(Cl)cc3)c(=O)n2c(-c2ccccc2)n1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]-7-(methoxymethyl)-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is ROSQHCOAAILAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c1-29-13-17-11-19-24-25(12-18(27)14-7-9-16(22)10-8-14)21(28)26(19)20(23-17)15-5-3-2-4-6-15/h2-11H,12-13H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]-7-(methoxymethyl)-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
2-[2-(4-chlorophenyl)-2-oxoethyl]-7-(methoxymethyl)-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 408.85 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]-7-(methoxymethyl)-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 95920394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).