2-(4-methoxyphenyl)-5-[1-(2-pyridin-3-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one

C21H25N5O2 — CID 177143911

IUPAC2-(4-methoxyphenyl)-5-[1-(2-pyridin-3-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCCN(CCc4cccnc4)C3)[nH]c2=O)cc1
InChIInChI=1S/C21H25N5O2/c1-28-19-8-6-18(7-9-19)26-21(27)23-20(24-26)17-5-3-12-25(15-17)13-10-16-4-2-11-22-14-16/h2,4,6-9,11,14,17H,3,5,10,12-13,15H2,1H3,(H,23,24,27)
InChIKeyUMWDYHZAGLKXRF-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.39
Rot. Bonds6

About 2-(4-methoxyphenyl)-5-[1-(2-pyridin-3-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one

2-(4-methoxyphenyl)-5-[1-(2-pyridin-3-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one (PubChem CID 177143911) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-[1-(2-pyridin-3-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-[1-(2-pyridin-3-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
PubChem CID177143911
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name2-(4-methoxyphenyl)-5-[1-(2-pyridin-3-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCCN(CCc4cccnc4)C3)[nH]c2=O)cc1
InChIInChI=1S/C21H25N5O2/c1-28-19-8-6-18(7-9-19)26-21(27)23-20(24-26)17-5-3-12-25(15-17)13-10-16-4-2-11-22-14-16/h2,4,6-9,11,14,17H,3,5,10,12-13,15H2,1H3,(H,23,24,27)
InChIKeyUMWDYHZAGLKXRF-UHFFFAOYSA-N
XLogP2.39
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-methoxyphenyl)-5-[1-(2-pyridin-3-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-(4-methoxyphenyl)-5-[1-(2-pyridin-2-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 177143789
5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 177143428
3-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine
CID 56852589
1-(2-pyridin-3-ylethyl)piperidin-3-ol
CID 63262678
5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299266
5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-isoquinolin-5-yl-4H-1,2,4-triazol-3-one
CID 177143483
N-[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-3-pyridin-3-ylpropanamide
CID 42098715
5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299467
5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299492
[1-(2-pyridin-3-ylethyl)piperidin-3-yl]methanol
CID 63262723
N-[[(3R)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)ethanamine
CID 25274770
(3R)-3-(5-methyl-1H-imidazol-2-yl)-1-(2-phenylethyl)piperidine
CID 125014452

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-[1-(2-pyridin-3-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-5-[1-(2-pyridin-3-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one (CID 177143911) is 2-(4-methoxyphenyl)-5-[1-(2-pyridin-3-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-[1-(2-pyridin-3-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-5-[1-(2-pyridin-3-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one is COc1ccc(-n2nc(C3CCCN(CCc4cccnc4)C3)[nH]c2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-[1-(2-pyridin-3-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is UMWDYHZAGLKXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-28-19-8-6-18(7-9-19)26-21(27)23-20(24-26)17-5-3-12-25(15-17)13-10-16-4-2-11-22-14-16/h2,4,6-9,11,14,17H,3,5,10,12-13,15H2,1H3,(H,23,24,27).
What are the key properties of 2-(4-methoxyphenyl)-5-[1-(2-pyridin-3-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one?
2-(4-methoxyphenyl)-5-[1-(2-pyridin-3-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 379.46 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-[1-(2-pyridin-3-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 177143911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).