4-ethyl-5-[1-(2-hydroxy-5-pyrrol-1-ylbenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one

C21H25N5O3 — CID 56719419

IUPAC4-ethyl-5-[1-(2-hydroxy-5-pyrrol-1-ylbenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCCN(C(=O)c3cc(-n4cccc4)ccc3O)C2)nn(C)c1=O
InChIInChI=1S/C21H25N5O3/c1-3-26-19(22-23(2)21(26)29)15-7-6-12-25(14-15)20(28)17-13-16(8-9-18(17)27)24-10-4-5-11-24/h4-5,8-11,13,15,27H,3,6-7,12,14H2,1-2H3
InChIKeyIECGZQHNDKPXKS-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.12
Rot. Bonds4

About 4-ethyl-5-[1-(2-hydroxy-5-pyrrol-1-ylbenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one

4-ethyl-5-[1-(2-hydroxy-5-pyrrol-1-ylbenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 56719419) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-ethyl-5-[1-(2-hydroxy-5-pyrrol-1-ylbenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-[1-(2-hydroxy-5-pyrrol-1-ylbenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID56719419
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name4-ethyl-5-[1-(2-hydroxy-5-pyrrol-1-ylbenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCCN(C(=O)c3cc(-n4cccc4)ccc3O)C2)nn(C)c1=O
InChIInChI=1S/C21H25N5O3/c1-3-26-19(22-23(2)21(26)29)15-7-6-12-25(14-15)20(28)17-13-16(8-9-18(17)27)24-10-4-5-11-24/h4-5,8-11,13,15,27H,3,6-7,12,14H2,1-2H3
InChIKeyIECGZQHNDKPXKS-UHFFFAOYSA-N
XLogP2.12
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-ethyl-5-[1-(2-hydroxy-5-pyrrol-1-ylbenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one with MolForge

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Related Compounds

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
4-ethyl-2-methyl-5-[(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 95222497
(2-hydroxy-5-pyrrol-1-ylphenyl)-[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95200466
5-[(3R)-1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 95214059
4-ethyl-5-[1-(1H-indole-5-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 56740506
3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)-N-(3-methylphenyl)piperidine-1-carboxamide
CID 91905133
5-[(3R)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 95214217
5-[(3S)-1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 95202411
2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one
CID 136743347
4-ethyl-5-[1-[2-[4-(hydroxymethyl)phenyl]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 56755310
N-[2-[(3R)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophen-3-yl]acetamide
CID 95206250
4-ethyl-5-[(3S)-1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 95197415

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[1-(2-hydroxy-5-pyrrol-1-ylbenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-[1-(2-hydroxy-5-pyrrol-1-ylbenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one (CID 56719419) is 4-ethyl-5-[1-(2-hydroxy-5-pyrrol-1-ylbenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-[1-(2-hydroxy-5-pyrrol-1-ylbenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-[1-(2-hydroxy-5-pyrrol-1-ylbenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one is CCn1c(C2CCCN(C(=O)c3cc(-n4cccc4)ccc3O)C2)nn(C)c1=O.
What is the InChIKey of 4-ethyl-5-[1-(2-hydroxy-5-pyrrol-1-ylbenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is IECGZQHNDKPXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-3-26-19(22-23(2)21(26)29)15-7-6-12-25(14-15)20(28)17-13-16(8-9-18(17)27)24-10-4-5-11-24/h4-5,8-11,13,15,27H,3,6-7,12,14H2,1-2H3.
What are the key properties of 4-ethyl-5-[1-(2-hydroxy-5-pyrrol-1-ylbenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
4-ethyl-5-[1-(2-hydroxy-5-pyrrol-1-ylbenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 395.46 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[1-(2-hydroxy-5-pyrrol-1-ylbenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56719419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).