5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

C22H30N4O2 — CID 90540873

IUPAC5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCCN(C(=O)CC3CCCCC3)C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H30N4O2/c1-24-22(28)26(19-12-6-3-7-13-19)21(23-24)18-11-8-14-25(16-18)20(27)15-17-9-4-2-5-10-17/h3,6-7,12-13,17-18H,2,4-5,8-11,14-16H2,1H3
InChIKeyQQEDLZQNVBDEFX-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.25
Rot. Bonds4

About 5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 90540873) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID90540873
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCCN(C(=O)CC3CCCCC3)C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H30N4O2/c1-24-22(28)26(19-12-6-3-7-13-19)21(23-24)18-11-8-14-25(16-18)20(27)15-17-9-4-2-5-10-17/h3,6-7,12-13,17-18H,2,4-5,8-11,14-16H2,1H3
InChIKeyQQEDLZQNVBDEFX-UHFFFAOYSA-N
XLogP3.25
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one with MolForge

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Related Compounds

5-[1-(adamantane-1-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540876
5-[(3S)-1-(3-ethoxypropanoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 95218521
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540954
2-[4-[3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 90541023
5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 71793202
5-(1-cyclohexylpiperidin-3-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 56754248
5-[(3R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 95199823
5-[1-(2-indol-1-ylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540828
2-methyl-4-phenyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 90541003
N-(1-adamantyl)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 90541078
5-[1-[(4-aminocyclohexyl)methyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 56751174
5-[1-[3-(dimethylamino)benzoyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90541010

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 90540873) is 5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is Cn1nc(C2CCCN(C(=O)CC3CCCCC3)C2)n(-c2ccccc2)c1=O.
What is the InChIKey of 5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is QQEDLZQNVBDEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-24-22(28)26(19-12-6-3-7-13-19)21(23-24)18-11-8-14-25(16-18)20(27)15-17-9-4-2-5-10-17/h3,6-7,12-13,17-18H,2,4-5,8-11,14-16H2,1H3.
What are the key properties of 5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 382.51 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 90540873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).