1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone

C21H28N4O2 — CID 132972299

IUPAC1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone
SMILESCc1cc(C)c(OCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c(C)c1
InChIInChI=1S/C21H28N4O2/c1-13-9-14(2)19(15(3)10-13)27-12-18(26)25-8-4-5-17(11-25)21-22-20(23-24-21)16-6-7-16/h9-10,16-17H,4-8,11-12H2,1-3H3,(H,22,23,24)
InChIKeyJICSJEPITVBLCA-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.39
Rot. Bonds5

About 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone

1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone (PubChem CID 132972299) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone
PubChem CID132972299
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone
SMILESCc1cc(C)c(OCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c(C)c1
InChIInChI=1S/C21H28N4O2/c1-13-9-14(2)19(15(3)10-13)27-12-18(26)25-8-4-5-17(11-25)21-22-20(23-24-21)16-6-7-16/h9-10,16-17H,4-8,11-12H2,1-3H3,(H,22,23,24)
InChIKeyJICSJEPITVBLCA-UHFFFAOYSA-N
XLogP3.39
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone with MolForge

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Related Compounds

3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N-ethylpiperidine-1-carboxamide
CID 75476886
(3R)-3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N-ethylpiperidine-1-carboxamide
CID 97350725
2-(2,4,6-trimethylphenoxy)-1-[4-[2-(2,4,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 1281511
1-[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 95111120
N-(1,3-benzodioxol-5-ylmethyl)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 75437353
(3-chloro-5-fluorophenyl)-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 138996513
3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[2-(1,3-thiazol-2-yl)propyl]piperidine-1-carboxamide
CID 127855193
[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 53192223
2-(2,6-dimethylphenoxy)-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 27876650
2-(2,6-dimethylphenoxy)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone
CID 92630632
4-[2-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 138996519
[(3R)-3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
CID 97339722

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone?
The IUPAC name of 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone (CID 132972299) is 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone.
What is the SMILES notation for 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone?
The canonical SMILES for 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone is Cc1cc(C)c(OCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c(C)c1.
What is the InChIKey of 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone?
The InChIKey is JICSJEPITVBLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-13-9-14(2)19(15(3)10-13)27-12-18(26)25-8-4-5-17(11-25)21-22-20(23-24-21)16-6-7-16/h9-10,16-17H,4-8,11-12H2,1-3H3,(H,22,23,24).
What are the key properties of 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone?
1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone has a molecular weight of 368.48 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone is sourced from PubChem (CID 132972299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).