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

C20H26N4O4 — CID 95190607

IUPAC4-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
SMILESCCn1c([C@H]2CCCN(C(=O)c3ccc(C#CC(C)(C)O)o3)C2)nn(C)c1=O
InChIInChI=1S/C20H26N4O4/c1-5-24-17(21-22(4)19(24)26)14-7-6-12-23(13-14)18(25)16-9-8-15(28-16)10-11-20(2,3)27/h8-9,14,27H,5-7,12-13H2,1-4H3/t14-/m0/s1
InChIKeyFIMVOPAJNJCYKF-AWEZNQCLSA-N
MW386.45 g/mol
LogP1.34
Rot. Bonds3

About 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

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 (PubChem CID 95190607) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID95190607
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name4-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
SMILESCCn1c([C@H]2CCCN(C(=O)c3ccc(C#CC(C)(C)O)o3)C2)nn(C)c1=O
InChIInChI=1S/C20H26N4O4/c1-5-24-17(21-22(4)19(24)26)14-7-6-12-23(13-14)18(25)16-9-8-15(28-16)10-11-20(2,3)27/h8-9,14,27H,5-7,12-13H2,1-4H3/t14-/m0/s1
InChIKeyFIMVOPAJNJCYKF-AWEZNQCLSA-N
XLogP1.34
TPSA93.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

5-[(3S)-1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 95202411
[1-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 91837500
4-ethyl-5-[1-[2-[4-(hydroxymethyl)phenyl]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 56755310
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-5-[1-(2-hydroxy-5-pyrrol-1-ylbenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 56719419
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
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
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
N-[[(3R)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]piperidin-3-yl]methyl]thiophene-2-sulfonamide
CID 42557854
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-2-methyl-5-[1-[(5-propylfuran-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-one
CID 56710617

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c([C@H]2CCCN(C(=O)c3ccc(C#CC(C)(C)O)o3)C2)nn(C)c1=O.
What is the InChIKey of 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?
The InChIKey is FIMVOPAJNJCYKF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-5-24-17(21-22(4)19(24)26)14-7-6-12-23(13-14)18(25)16-9-8-15(28-16)10-11-20(2,3)27/h8-9,14,27H,5-7,12-13H2,1-4H3/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 386.45 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95190607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).