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

C21H19ClN6O3 — CID 135584517

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

5-[1-(2-chlorobenzoyl)piperidin-3-yl]-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135584517) has the molecular formula C21H19ClN6O3 and a molecular weight of 438.88 g/mol. Its IUPAC name is 5-[1-(2-chlorobenzoyl)piperidin-3-yl]-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[1-(2-chlorobenzoyl)piperidin-3-yl]-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 135584517
• Molecular Formula: C21H19ClN6O3
• Molecular Weight: 438.88 g/mol
• Exact Mass: 438.12
• IUPAC Name: 5-[1-(2-chlorobenzoyl)piperidin-3-yl]-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: O=C(c1ccccc1Cl)N1CCCC(c2nc3c(nnn3Cc3ccco3)c(=O)[nH]2)C1
• InChI: InChI=1S/C21H19ClN6O3/c22-16-8-2-1-7-15(16)21(30)27-9-3-5-13(11-27)18-23-19-17(20(29)24-18)25-26-28(19)12-14-6-4-10-31-14/h1-2,4,6-8,10,13H,3,5,9,11-12H2,(H,23,24,29)
• InChIKey: LHVVARDBLAJLQK-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 109.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.88
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[1-(2-chlorobenzoyl)piperidin-3-yl]-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135584517) is 5-[1-(2-chlorobenzoyl)piperidin-3-yl]-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 5-[1-(2-chlorobenzoyl)piperidin-3-yl]-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one is O=C(c1ccccc1Cl)N1CCCC(c2nc3c(nnn3Cc3ccco3)c(=O)[nH]2)C1.

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

The InChIKey is LHVVARDBLAJLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O3/c22-16-8-2-1-7-15(16)21(30)27-9-3-5-13(11-27)18-23-19-17(20(29)24-18)25-26-28(19)12-14-6-4-10-31-14/h1-2,4,6-8,10,13H,3,5,9,11-12H2,(H,23,24,29).

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

5-[1-(2-chlorobenzoyl)piperidin-3-yl]-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 438.88 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-chlorobenzoyl)piperidin-3-yl]-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135584517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).