5-butyl-2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one

C21H30N4O3 — CID 70750016

IUPAC5-butyl-2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one
SMILESCCCCc1nn(CC(=O)N2CCCC(O)C2)c(=O)n1CCc1ccccc1
InChIInChI=1S/C21H30N4O3/c1-2-3-11-19-22-25(16-20(27)23-13-7-10-18(26)15-23)21(28)24(19)14-12-17-8-5-4-6-9-17/h4-6,8-9,18,26H,2-3,7,10-16H2,1H3
InChIKeyUUHLNPIGRMIJBI-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.61
Rot. Bonds8

About 5-butyl-2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one

5-butyl-2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one (PubChem CID 70750016) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 5-butyl-2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-butyl-2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one
PubChem CID70750016
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name5-butyl-2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one
SMILESCCCCc1nn(CC(=O)N2CCCC(O)C2)c(=O)n1CCc1ccccc1
InChIInChI=1S/C21H30N4O3/c1-2-3-11-19-22-25(16-20(27)23-13-7-10-18(26)15-23)21(28)24(19)14-12-17-8-5-4-6-9-17/h4-6,8-9,18,26H,2-3,7,10-16H2,1H3
InChIKeyUUHLNPIGRMIJBI-UHFFFAOYSA-N
XLogP1.61
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-butyl-2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-butyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-one
CID 70781386
2-[2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one
CID 70705389
2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one
CID 70759488
2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-6-methylpyridazin-3-one
CID 111101960
2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one
CID 110884426
1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-(2-phenylethyl)quinazoline-2,4-dione
CID 7450521
N-(4-hydroxycyclohexyl)-2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetamide
CID 70736244
2-[4-[[3-butyl-5-oxo-1-(2-phenylethyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90812924
6-benzyl-1-ethyl-3-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione
CID 95063449
1-[(3S)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 107224759
1-(3-hydroxypiperidin-1-yl)-4-(2-methylphenyl)butan-1-one
CID 115277015
1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-phenyltetrazol-5-one
CID 9379927

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-butyl-2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one (CID 70750016) is 5-butyl-2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-butyl-2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-butyl-2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one is CCCCc1nn(CC(=O)N2CCCC(O)C2)c(=O)n1CCc1ccccc1.
What is the InChIKey of 5-butyl-2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one?
The InChIKey is UUHLNPIGRMIJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-2-3-11-19-22-25(16-20(27)23-13-7-10-18(26)15-23)21(28)24(19)14-12-17-8-5-4-6-9-17/h4-6,8-9,18,26H,2-3,7,10-16H2,1H3.
What are the key properties of 5-butyl-2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one?
5-butyl-2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one has a molecular weight of 386.50 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 70750016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).