5-(1-benzoylpiperidin-4-yl)-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one

C21H20N6O3 — CID 135476885

About 5-(1-benzoylpiperidin-4-yl)-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one

5-(1-benzoylpiperidin-4-yl)-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135476885) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 5-(1-benzoylpiperidin-4-yl)-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-(1-benzoylpiperidin-4-yl)-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 135476885
• Molecular Formula: C21H20N6O3
• Molecular Weight: 404.43 g/mol
• Exact Mass: 404.16
• IUPAC Name: 5-(1-benzoylpiperidin-4-yl)-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: O=C(c1ccccc1)N1CCC(c2nc3c(nnn3Cc3ccco3)c(=O)[nH]2)CC1
• InChI: InChI=1S/C21H20N6O3/c28-20-17-19(27(25-24-17)13-16-7-4-12-30-16)22-18(23-20)14-8-10-26(11-9-14)21(29)15-5-2-1-3-6-15/h1-7,12,14H,8-11,13H2,(H,22,23,28)
• InChIKey: GMGADZFDJFYYLU-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 109.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.43
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzoylpiperidin-4-yl)-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-(1-benzoylpiperidin-4-yl)-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135476885) is 5-(1-benzoylpiperidin-4-yl)-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-(1-benzoylpiperidin-4-yl)-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-(1-benzoylpiperidin-4-yl)-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one is O=C(c1ccccc1)N1CCC(c2nc3c(nnn3Cc3ccco3)c(=O)[nH]2)CC1.

What is the InChIKey of 5-(1-benzoylpiperidin-4-yl)-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is GMGADZFDJFYYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c28-20-17-19(27(25-24-17)13-16-7-4-12-30-16)22-18(23-20)14-8-10-26(11-9-14)21(29)15-5-2-1-3-6-15/h1-7,12,14H,8-11,13H2,(H,22,23,28).

What are the key properties of 5-(1-benzoylpiperidin-4-yl)-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one?

5-(1-benzoylpiperidin-4-yl)-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 404.43 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzoylpiperidin-4-yl)-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135476885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).