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

C21H19ClN6O2S — CID 135584570

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

5-[1-(3-chlorobenzoyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135584570) has the molecular formula C21H19ClN6O2S and a molecular weight of 454.94 g/mol. Its IUPAC name is 5-[1-(3-chlorobenzoyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[1-(3-chlorobenzoyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 135584570
• Molecular Formula: C21H19ClN6O2S
• Molecular Weight: 454.94 g/mol
• Exact Mass: 454.10
• IUPAC Name: 5-[1-(3-chlorobenzoyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: O=C(c1cccc(Cl)c1)N1CCC(c2nc3c(nnn3Cc3ccsc3)c(=O)[nH]2)CC1
• InChI: InChI=1S/C21H19ClN6O2S/c22-16-3-1-2-15(10-16)21(30)27-7-4-14(5-8-27)18-23-19-17(20(29)24-18)25-26-28(19)11-13-6-9-31-12-13/h1-3,6,9-10,12,14H,4-5,7-8,11H2,(H,23,24,29)
• InChIKey: YUXWOTGACBQRQP-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 96.77 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	454.94
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[1-(3-chlorobenzoyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135584570) is 5-[1-(3-chlorobenzoyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 5-[1-(3-chlorobenzoyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one is O=C(c1cccc(Cl)c1)N1CCC(c2nc3c(nnn3Cc3ccsc3)c(=O)[nH]2)CC1.

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

The InChIKey is YUXWOTGACBQRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2S/c22-16-3-1-2-15(10-16)21(30)27-7-4-14(5-8-27)18-23-19-17(20(29)24-18)25-26-28(19)11-13-6-9-31-12-13/h1-3,6,9-10,12,14H,4-5,7-8,11H2,(H,23,24,29).

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

5-[1-(3-chlorobenzoyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 454.94 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3-chlorobenzoyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135584570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).