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

C19H26N4O3 — CID 95218521

IUPAC5-[(3S)-1-(3-ethoxypropanoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCCOCCC(=O)N1CCC[C@H](c2nn(C)c(=O)n2-c2ccccc2)C1
InChIInChI=1S/C19H26N4O3/c1-3-26-13-11-17(24)22-12-7-8-15(14-22)18-20-21(2)19(25)23(18)16-9-5-4-6-10-16/h4-6,9-10,15H,3,7-8,11-14H2,1-2H3/t15-/m0/s1
InChIKeyGLOTVBXMSKDUCR-HNNXBMFYSA-N
MW358.44 g/mol
LogP1.70
Rot. Bonds6

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

5-[(3S)-1-(3-ethoxypropanoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 95218521) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 5-[(3S)-1-(3-ethoxypropanoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(3S)-1-(3-ethoxypropanoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID95218521
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name5-[(3S)-1-(3-ethoxypropanoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCCOCCC(=O)N1CCC[C@H](c2nn(C)c(=O)n2-c2ccccc2)C1
InChIInChI=1S/C19H26N4O3/c1-3-26-13-11-17(24)22-12-7-8-15(14-22)18-20-21(2)19(25)23(18)16-9-5-4-6-10-16/h4-6,9-10,15H,3,7-8,11-14H2,1-2H3/t15-/m0/s1
InChIKeyGLOTVBXMSKDUCR-HNNXBMFYSA-N
XLogP1.70
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540873
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540954
5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 71793202
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
5-[1-(adamantane-1-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540876
5-(1-cyclohexylpiperidin-3-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 56754248
5-[1-(1H-indole-3-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540989
N-(1-adamantyl)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 90541078
ethyl 2-[4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetate
CID 71793801

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-(3-ethoxypropanoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[(3S)-1-(3-ethoxypropanoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 95218521) is 5-[(3S)-1-(3-ethoxypropanoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(3S)-1-(3-ethoxypropanoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(3S)-1-(3-ethoxypropanoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is CCOCCC(=O)N1CCC[C@H](c2nn(C)c(=O)n2-c2ccccc2)C1.
What is the InChIKey of 5-[(3S)-1-(3-ethoxypropanoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is GLOTVBXMSKDUCR-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-3-26-13-11-17(24)22-12-7-8-15(14-22)18-20-21(2)19(25)23(18)16-9-5-4-6-10-16/h4-6,9-10,15H,3,7-8,11-14H2,1-2H3/t15-/m0/s1.
What are the key properties of 5-[(3S)-1-(3-ethoxypropanoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
5-[(3S)-1-(3-ethoxypropanoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 358.44 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-(3-ethoxypropanoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 95218521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).