2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-ethylphenyl)acetamide

C20H17ClN6O2 — CID 7476018

IUPAC2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)Cn2cnc3c(nnn3-c3ccc(Cl)cc3)c2=O)cc1
InChIInChI=1S/C20H17ClN6O2/c1-2-13-3-7-15(8-4-13)23-17(28)11-26-12-22-19-18(20(26)29)24-25-27(19)16-9-5-14(21)6-10-16/h3-10,12H,2,11H2,1H3,(H,23,28)
InChIKeyNXRQKLCHJHJPGU-UHFFFAOYSA-N
MW408.85 g/mol
LogP2.83
Rot. Bonds5

About 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-ethylphenyl)acetamide

2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-ethylphenyl)acetamide (PubChem CID 7476018) has the molecular formula C20H17ClN6O2 and a molecular weight of 408.85 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-ethylphenyl)acetamide
PubChem CID7476018
Molecular FormulaC20H17ClN6O2
Molecular Weight408.85 g/mol
Exact Mass408.11
IUPAC Name2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)Cn2cnc3c(nnn3-c3ccc(Cl)cc3)c2=O)cc1
InChIInChI=1S/C20H17ClN6O2/c1-2-13-3-7-15(8-4-13)23-17(28)11-26-12-22-19-18(20(26)29)24-25-27(19)16-9-5-14(21)6-10-16/h3-10,12H,2,11H2,1H3,(H,23,28)
InChIKeyNXRQKLCHJHJPGU-UHFFFAOYSA-N
XLogP2.83
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7475997
N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 44826502
2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7159357
N-tert-butyl-2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7476000
N-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869418
N-(4-acetylphenyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 7111137
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 45030145
2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7111194
N-(3-chlorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869598
2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-cyclopentylacetamide
CID 7476025
N-(4-methylphenyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869366
N-(3-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7476442

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-ethylphenyl)acetamide (CID 7476018) is 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)Cn2cnc3c(nnn3-c3ccc(Cl)cc3)c2=O)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-ethylphenyl)acetamide?
The InChIKey is NXRQKLCHJHJPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O2/c1-2-13-3-7-15(8-4-13)23-17(28)11-26-12-22-19-18(20(26)29)24-25-27(19)16-9-5-14(21)6-10-16/h3-10,12H,2,11H2,1H3,(H,23,28).
What are the key properties of 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-ethylphenyl)acetamide?
2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-ethylphenyl)acetamide has a molecular weight of 408.85 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 7476018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).