6-[2-(4-chlorophenyl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one

C20H16ClN5O2 — CID 20869407

IUPAC6-[2-(4-chlorophenyl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(Cn2nnc3c(=O)n(CC(=O)c4ccc(Cl)cc4)cnc32)cc1
InChIInChI=1S/C20H16ClN5O2/c1-13-2-4-14(5-3-13)10-26-19-18(23-24-26)20(28)25(12-22-19)11-17(27)15-6-8-16(21)9-7-15/h2-9,12H,10-11H2,1H3
InChIKeyYDBCYCNURNFBSE-UHFFFAOYSA-N
MW393.83 g/mol
LogP2.88
Rot. Bonds5

About 6-[2-(4-chlorophenyl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one

6-[2-(4-chlorophenyl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 20869407) has the molecular formula C20H16ClN5O2 and a molecular weight of 393.83 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID20869407
Molecular FormulaC20H16ClN5O2
Molecular Weight393.83 g/mol
Exact Mass393.10
IUPAC Name6-[2-(4-chlorophenyl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(Cn2nnc3c(=O)n(CC(=O)c4ccc(Cl)cc4)cnc32)cc1
InChIInChI=1S/C20H16ClN5O2/c1-13-2-4-14(5-3-13)10-26-19-18(23-24-26)20(28)25(12-22-19)11-17(27)15-6-8-16(21)9-7-15/h2-9,12H,10-11H2,1H3
InChIKeyYDBCYCNURNFBSE-UHFFFAOYSA-N
XLogP2.88
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (CID 20869407) is 6-[2-(4-chlorophenyl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-(4-chlorophenyl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-(4-chlorophenyl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is Cc1ccc(Cn2nnc3c(=O)n(CC(=O)c4ccc(Cl)cc4)cnc32)cc1.
What is the InChIKey of 6-[2-(4-chlorophenyl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is YDBCYCNURNFBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2/c1-13-2-4-14(5-3-13)10-26-19-18(23-24-26)20(28)25(12-22-19)11-17(27)15-6-8-16(21)9-7-15/h2-9,12H,10-11H2,1H3.
What are the key properties of 6-[2-(4-chlorophenyl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
6-[2-(4-chlorophenyl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 393.83 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 20869407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).