2-[5-(4-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(4-propan-2-ylphenyl)acetamide

C23H22ClN5O2 — CID 53156606

IUPAC2-[5-(4-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCc1cc2nn(CC(=O)Nc3ccc(C(C)C)cc3)c(=O)n2c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C23H22ClN5O2/c1-14(2)16-6-10-19(11-7-16)26-21(30)13-28-23(31)29-20(27-28)12-15(3)25-22(29)17-4-8-18(24)9-5-17/h4-12,14H,13H2,1-3H3,(H,26,30)
InChIKeyVBVWGTCHFYSRNM-UHFFFAOYSA-N
MW435.92 g/mol
LogP4.28
Rot. Bonds5

About 2-[5-(4-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(4-propan-2-ylphenyl)acetamide

2-[5-(4-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 53156606) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID53156606
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name2-[5-(4-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCc1cc2nn(CC(=O)Nc3ccc(C(C)C)cc3)c(=O)n2c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C23H22ClN5O2/c1-14(2)16-6-10-19(11-7-16)26-21(30)13-28-23(31)29-20(27-28)12-15(3)25-22(29)17-4-8-18(24)9-5-17/h4-12,14H,13H2,1-3H3,(H,26,30)
InChIKeyVBVWGTCHFYSRNM-UHFFFAOYSA-N
XLogP4.28
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dichlorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 50927002
N-(4-chlorophenyl)-2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53201331
2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53156568
N-(3-methoxyphenyl)-2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
CID 53156563
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
2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-phenylacetamide
CID 53201254
2-[2-(4-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 91887505
N-(2,5-dimethylphenyl)-2-[5-(4-methoxyphenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53156586
N-(4-acetamidophenyl)-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53156670
2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 51368620
N-cyclopentyl-2-[5-(4-methoxyphenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53156634
N-(3-fluoro-4-methoxyphenyl)-2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53201275

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 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) is 2-[5-(4-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[5-(4-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(4-propan-2-ylphenyl)acetamide is Cc1cc2nn(CC(=O)Nc3ccc(C(C)C)cc3)c(=O)n2c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is VBVWGTCHFYSRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-14(2)16-6-10-19(11-7-16)26-21(30)13-28-23(31)29-20(27-28)12-15(3)25-22(29)17-4-8-18(24)9-5-17/h4-12,14H,13H2,1-3H3,(H,26,30).
What are the key properties of 2-[5-(4-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(4-propan-2-ylphenyl)acetamide?
2-[5-(4-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 435.92 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 53156606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).