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

C22H31ClN4O4 — CID 121115194

IUPAC5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C22H31ClN4O4/c1-5-26-19(24-27(21(26)29)14-15-30-4)16-10-12-25(13-11-16)20(28)22(2,3)31-18-8-6-17(23)7-9-18/h6-9,16H,5,10-15H2,1-4H3
InChIKeyTVVDVFWXKZIDFP-UHFFFAOYSA-N
MW450.97 g/mol
LogP2.93
Rot. Bonds8

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

5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (PubChem CID 121115194) has the molecular formula C22H31ClN4O4 and a molecular weight of 450.97 g/mol. Its IUPAC name is 5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
PubChem CID121115194
Molecular FormulaC22H31ClN4O4
Molecular Weight450.97 g/mol
Exact Mass450.20
IUPAC Name5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C22H31ClN4O4/c1-5-26-19(24-27(21(26)29)14-15-30-4)16-10-12-25(13-11-16)20(28)22(2,3)31-18-8-6-17(23)7-9-18/h6-9,16H,5,10-15H2,1-4H3
InChIKeyTVVDVFWXKZIDFP-UHFFFAOYSA-N
XLogP2.93
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (CID 121115194) is 5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)nn(CCOC)c1=O.
What is the InChIKey of 5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is TVVDVFWXKZIDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O4/c1-5-26-19(24-27(21(26)29)14-15-30-4)16-10-12-25(13-11-16)20(28)22(2,3)31-18-8-6-17(23)7-9-18/h6-9,16H,5,10-15H2,1-4H3.
What are the key properties of 5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 450.97 g/mol, XLogP of 2.93, 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-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 121115194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).