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

C17H22N4O2 — CID 51079866

IUPAC2-(3-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCCC(c3nncn3C)C2)c1
InChIInChI=1S/C17H22N4O2/c1-20-12-18-19-17(20)14-6-4-8-21(11-14)16(22)10-13-5-3-7-15(9-13)23-2/h3,5,7,9,12,14H,4,6,8,10-11H2,1-2H3
InChIKeyHULPADYYLCIBOV-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.77
Rot. Bonds4

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

2-(3-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 51079866) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
PubChem CID51079866
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-(3-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCCC(c3nncn3C)C2)c1
InChIInChI=1S/C17H22N4O2/c1-20-12-18-19-17(20)14-6-4-8-21(11-14)16(22)10-13-5-3-7-15(9-13)23-2/h3,5,7,9,12,14H,4,6,8,10-11H2,1-2H3
InChIKeyHULPADYYLCIBOV-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-(3-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (CID 51079866) is 2-(3-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is COc1cccc(CC(=O)N2CCCC(c3nncn3C)C2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is HULPADYYLCIBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-20-12-18-19-17(20)14-6-4-8-21(11-14)16(22)10-13-5-3-7-15(9-13)23-2/h3,5,7,9,12,14H,4,6,8,10-11H2,1-2H3.
What are the key properties of 2-(3-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
2-(3-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-(3-methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 51079866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).