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

C19H26N4O3 — CID 56755310

IUPAC4-ethyl-5-[1-[2-[4-(hydroxymethyl)phenyl]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCCN(C(=O)Cc3ccc(CO)cc3)C2)nn(C)c1=O
InChIInChI=1S/C19H26N4O3/c1-3-23-18(20-21(2)19(23)26)16-5-4-10-22(12-16)17(25)11-14-6-8-15(13-24)9-7-14/h6-9,16,24H,3-5,10-13H2,1-2H3
InChIKeyVBRBZVYHXFHBLZ-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.04
Rot. Bonds5

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

4-ethyl-5-[1-[2-[4-(hydroxymethyl)phenyl]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 56755310) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-ethyl-5-[1-[2-[4-(hydroxymethyl)phenyl]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-[1-[2-[4-(hydroxymethyl)phenyl]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID56755310
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name4-ethyl-5-[1-[2-[4-(hydroxymethyl)phenyl]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCCN(C(=O)Cc3ccc(CO)cc3)C2)nn(C)c1=O
InChIInChI=1S/C19H26N4O3/c1-3-23-18(20-21(2)19(23)26)16-5-4-10-22(12-16)17(25)11-14-6-8-15(13-24)9-7-14/h6-9,16,24H,3-5,10-13H2,1-2H3
InChIKeyVBRBZVYHXFHBLZ-UHFFFAOYSA-N
XLogP1.04
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-ethyl-5-[(3S)-1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 95197415
5-[2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 95208373
5-[1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 56706913
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540954
1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 72933365
5-[(3S)-1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 95202411
2-methyl-5-[1-(2-phenylacetyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541225
5-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541228
6-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 95230623
3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)-N-(3-methylphenyl)piperidine-1-carboxamide
CID 91905133
4-ethyl-5-[(3S)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 95190607
2-(4-ethoxyphenyl)-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 94021780

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[1-[2-[4-(hydroxymethyl)phenyl]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-[1-[2-[4-(hydroxymethyl)phenyl]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one (CID 56755310) is 4-ethyl-5-[1-[2-[4-(hydroxymethyl)phenyl]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-[1-[2-[4-(hydroxymethyl)phenyl]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-[1-[2-[4-(hydroxymethyl)phenyl]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one is CCn1c(C2CCCN(C(=O)Cc3ccc(CO)cc3)C2)nn(C)c1=O.
What is the InChIKey of 4-ethyl-5-[1-[2-[4-(hydroxymethyl)phenyl]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is VBRBZVYHXFHBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-3-23-18(20-21(2)19(23)26)16-5-4-10-22(12-16)17(25)11-14-6-8-15(13-24)9-7-14/h6-9,16,24H,3-5,10-13H2,1-2H3.
What are the key properties of 4-ethyl-5-[1-[2-[4-(hydroxymethyl)phenyl]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
4-ethyl-5-[1-[2-[4-(hydroxymethyl)phenyl]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 358.44 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[1-[2-[4-(hydroxymethyl)phenyl]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56755310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).