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

C20H21N5O2 — CID 90541003

IUPAC2-methyl-4-phenyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCCN(C(=O)c3ccccn3)C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H21N5O2/c1-23-20(27)25(16-9-3-2-4-10-16)18(22-23)15-8-7-13-24(14-15)19(26)17-11-5-6-12-21-17/h2-6,9-12,15H,7-8,13-14H2,1H3
InChIKeyXNBRYJQZUYUNMV-UHFFFAOYSA-N
MW363.42 g/mol
LogP1.99
Rot. Bonds3

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

2-methyl-4-phenyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 90541003) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-methyl-4-phenyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-4-phenyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID90541003
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name2-methyl-4-phenyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCCN(C(=O)c3ccccn3)C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H21N5O2/c1-23-20(27)25(16-9-3-2-4-10-16)18(22-23)15-8-7-13-24(14-15)19(26)17-11-5-6-12-21-17/h2-6,9-12,15H,7-8,13-14H2,1H3
InChIKeyXNBRYJQZUYUNMV-UHFFFAOYSA-N
XLogP1.99
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
CID 95193379
[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 53192818
5-[1-(1H-indole-3-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540989
5-[1-[3-(dimethylamino)benzoyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90541010
5-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540913
5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540873
5-[1-(adamantane-1-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540876
2-methyl-4-phenyl-5-[1-(4-piperidin-1-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 90540967
2-methyl-5-[1-(3-nitrobenzoyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
CID 90540917
[3-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 91947190
5-[(3S)-1-(3-ethoxypropanoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 95218521
N-(1-adamantyl)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 90541078

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-4-phenyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one (CID 90541003) is 2-methyl-4-phenyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-4-phenyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-4-phenyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one is Cn1nc(C2CCCN(C(=O)c3ccccn3)C2)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-methyl-4-phenyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is XNBRYJQZUYUNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-23-20(27)25(16-9-3-2-4-10-16)18(22-23)15-8-7-13-24(14-15)19(26)17-11-5-6-12-21-17/h2-6,9-12,15H,7-8,13-14H2,1H3.
What are the key properties of 2-methyl-4-phenyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
2-methyl-4-phenyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 363.42 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 90541003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).