3-(4-methylphenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one

C17H18N6O2 — CID 3240587

IUPAC3-(4-methylphenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCCC4)cnc32)cc1
InChIInChI=1S/C17H18N6O2/c1-12-4-6-13(7-5-12)23-16-15(19-20-23)17(25)22(11-18-16)10-14(24)21-8-2-3-9-21/h4-7,11H,2-3,8-10H2,1H3
InChIKeyUPNUYBBNTYZDPO-UHFFFAOYSA-N
MW338.37 g/mol
LogP0.91
Rot. Bonds3

About 3-(4-methylphenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one

3-(4-methylphenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one (PubChem CID 3240587) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-(4-methylphenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one
PubChem CID3240587
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name3-(4-methylphenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCCC4)cnc32)cc1
InChIInChI=1S/C17H18N6O2/c1-12-4-6-13(7-5-12)23-16-15(19-20-23)17(25)22(11-18-16)10-14(24)21-8-2-3-9-21/h4-7,11H,2-3,8-10H2,1H3
InChIKeyUPNUYBBNTYZDPO-UHFFFAOYSA-N
XLogP0.91
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-methylphenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one (CID 3240587) is 3-(4-methylphenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-methylphenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-methylphenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one is Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCCC4)cnc32)cc1.
What is the InChIKey of 3-(4-methylphenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is UPNUYBBNTYZDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-12-4-6-13(7-5-12)23-16-15(19-20-23)17(25)22(11-18-16)10-14(24)21-8-2-3-9-21/h4-7,11H,2-3,8-10H2,1H3.
What are the key properties of 3-(4-methylphenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one?
3-(4-methylphenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 338.37 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3240587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).