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

C25H25ClN6O3 — CID 135584693

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

5-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-[(3-ethoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135584693) has the molecular formula C25H25ClN6O3 and a molecular weight of 492.97 g/mol. Its IUPAC name is 5-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-[(3-ethoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-[(3-ethoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 135584693
• Molecular Formula: C25H25ClN6O3
• Molecular Weight: 492.97 g/mol
• Exact Mass: 492.17
• IUPAC Name: 5-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-[(3-ethoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: CCOc1cccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5ccc(Cl)cc5)CC4)nc32)c1
• InChI: InChI=1S/C25H25ClN6O3/c1-2-35-20-5-3-4-16(14-20)15-32-23-21(29-30-32)24(33)28-22(27-23)17-10-12-31(13-11-17)25(34)18-6-8-19(26)9-7-18/h3-9,14,17H,2,10-13,15H2,1H3,(H,27,28,33)
• InChIKey: NWDXLWGCAIDDJO-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.97
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-[(3-ethoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135584693) is 5-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-[(3-ethoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 5-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-[(3-ethoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is CCOc1cccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5ccc(Cl)cc5)CC4)nc32)c1.

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

The InChIKey is NWDXLWGCAIDDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O3/c1-2-35-20-5-3-4-16(14-20)15-32-23-21(29-30-32)24(33)28-22(27-23)17-10-12-31(13-11-17)25(34)18-6-8-19(26)9-7-18/h3-9,14,17H,2,10-13,15H2,1H3,(H,27,28,33).

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

5-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-[(3-ethoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 492.97 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-[(3-ethoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135584693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).