5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one

C₂₃H₃₁ClN₄O₄ — CID 121115781

About 5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one

5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (PubChem CID 121115781) has the molecular formula C₂₃H₃₁ClN₄O₄ and a molecular weight of 462.98 g/mol. Its IUPAC name is 5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
• PubChem CID: 121115781
• Molecular Formula: C₂₃H₃₁ClN₄O₄
• Molecular Weight: 462.98 g/mol
• Exact Mass: 462.20
• IUPAC Name: 5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
• SMILES: COCCn1nc(C2CCCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)C2)n(C2CC2)c1=O
• InChI: InChI=1S/C23H31ClN4O4/c1-23(2,32-19-10-6-17(24)7-11-19)21(29)26-12-4-5-16(15-26)20-25-27(13-14-31-3)22(30)28(20)18-8-9-18/h6-7,10-11,16,18H,4-5,8-9,12-15H2,1-3H3
• InChIKey: CTUXQYRQYHJQDF-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 78.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.98
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?

The IUPAC name of 5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (CID 121115781) is 5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?

The canonical SMILES for 5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is COCCn1nc(C2CCCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)C2)n(C2CC2)c1=O.

What is the InChIKey of 5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?

The InChIKey is CTUXQYRQYHJQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O4/c1-23(2,32-19-10-6-17(24)7-11-19)21(29)26-12-4-5-16(15-26)20-25-27(13-14-31-3)22(30)28(20)18-8-9-18/h6-7,10-11,16,18H,4-5,8-9,12-15H2,1-3H3.

What are the key properties of 5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?

5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 462.98 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 121115781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121115781 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.