2-(4-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

C17H22N4O2 — CID 51077912

IUPAC2-(4-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCC(c3nncn3C)C2)cc1
InChIInChI=1S/C17H22N4O2/c1-20-12-18-19-17(20)14-4-3-9-21(11-14)16(22)10-13-5-7-15(23-2)8-6-13/h5-8,12,14H,3-4,9-11H2,1-2H3
InChIKeyGWWBTXDHEPFMNM-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.77
Rot. Bonds4

About 2-(4-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

2-(4-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 51077912) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
PubChem CID51077912
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-(4-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCC(c3nncn3C)C2)cc1
InChIInChI=1S/C17H22N4O2/c1-20-12-18-19-17(20)14-4-3-9-21(11-14)16(22)10-13-5-7-15(23-2)8-6-13/h5-8,12,14H,3-4,9-11H2,1-2H3
InChIKeyGWWBTXDHEPFMNM-UHFFFAOYSA-N
XLogP1.77
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (CID 51077912) is 2-(4-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is COc1ccc(CC(=O)N2CCCC(c3nncn3C)C2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is GWWBTXDHEPFMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-20-12-18-19-17(20)14-4-3-9-21(11-14)16(22)10-13-5-7-15(23-2)8-6-13/h5-8,12,14H,3-4,9-11H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
2-(4-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 314.39 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 51077912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).