4-ethyl-5-[(3R)-piperidin-3-yl]-2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one

C17H21N7O2 — CID 95214808

IUPAC4-ethyl-5-[(3R)-piperidin-3-yl]-2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one
SMILESCCn1c([C@@H]2CCCNC2)nn(Cc2nc(-c3cccnc3)no2)c1=O
InChIInChI=1S/C17H21N7O2/c1-2-23-16(13-6-4-8-19-10-13)21-24(17(23)25)11-14-20-15(22-26-14)12-5-3-7-18-9-12/h3,5,7,9,13,19H,2,4,6,8,10-11H2,1H3/t13-/m1/s1
InChIKeyXBLJQWYIABAICG-CYBMUJFWSA-N
MW355.40 g/mol
LogP1.02
Rot. Bonds5

About 4-ethyl-5-[(3R)-piperidin-3-yl]-2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one

4-ethyl-5-[(3R)-piperidin-3-yl]-2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one (PubChem CID 95214808) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 4-ethyl-5-[(3R)-piperidin-3-yl]-2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-[(3R)-piperidin-3-yl]-2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one
PubChem CID95214808
Molecular FormulaC17H21N7O2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Name4-ethyl-5-[(3R)-piperidin-3-yl]-2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one
SMILESCCn1c([C@@H]2CCCNC2)nn(Cc2nc(-c3cccnc3)no2)c1=O
InChIInChI=1S/C17H21N7O2/c1-2-23-16(13-6-4-8-19-10-13)21-24(17(23)25)11-14-20-15(22-26-14)12-5-3-7-18-9-12/h3,5,7,9,13,19H,2,4,6,8,10-11H2,1H3/t13-/m1/s1
InChIKeyXBLJQWYIABAICG-CYBMUJFWSA-N
XLogP1.02
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-ethyl-5-[(3R)-piperidin-3-yl]-2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

4-ethyl-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95212980
2-(3-piperidin-3-ylpyrazol-1-yl)-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 119066073
2-(3-piperidin-3-ylpyrazol-1-yl)-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide;hydrochloride
CID 154905881
2-[[3-(difluoromethoxy)phenyl]methyl]-4-ethyl-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride
CID 154887362
4-ethyl-2-[(E)-3-phenylprop-2-enyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95230693
4-ethyl-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one
CID 56715911
4-ethyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride
CID 154890069
4-ethyl-5-[(3R)-piperidin-3-yl]-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-3-one
CID 95199763
3-pyridin-3-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120836941
4-methyl-2-oxo-6-piperidin-3-yl-N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]pyran-3-carboxamide;hydrochloride
CID 171709894
2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95199392
3-pyridin-3-yl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 94917646

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[(3R)-piperidin-3-yl]-2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-[(3R)-piperidin-3-yl]-2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one (CID 95214808) is 4-ethyl-5-[(3R)-piperidin-3-yl]-2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-[(3R)-piperidin-3-yl]-2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-[(3R)-piperidin-3-yl]-2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one is CCn1c([C@@H]2CCCNC2)nn(Cc2nc(-c3cccnc3)no2)c1=O.
What is the InChIKey of 4-ethyl-5-[(3R)-piperidin-3-yl]-2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one?
The InChIKey is XBLJQWYIABAICG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N7O2/c1-2-23-16(13-6-4-8-19-10-13)21-24(17(23)25)11-14-20-15(22-26-14)12-5-3-7-18-9-12/h3,5,7,9,13,19H,2,4,6,8,10-11H2,1H3/t13-/m1/s1.
What are the key properties of 4-ethyl-5-[(3R)-piperidin-3-yl]-2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one?
4-ethyl-5-[(3R)-piperidin-3-yl]-2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one has a molecular weight of 355.40 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[(3R)-piperidin-3-yl]-2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 95214808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).