4-phenyl-3-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one

C21H23N5O2 — CID 50966934

IUPAC4-phenyl-3-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(Cc1cccnc1)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C21H23N5O2/c27-20(14-17-5-4-10-22-15-17)25-11-8-16(9-12-25)13-19-23-24-21(28)26(19)18-6-2-1-3-7-18/h1-7,10,15-16H,8-9,11-14H2,(H,24,28)
InChIKeyGXWXPGAZYWLXLF-UHFFFAOYSA-N
MW377.45 g/mol
LogP1.98
Rot. Bonds5

About 4-phenyl-3-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one

4-phenyl-3-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 50966934) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-phenyl-3-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-phenyl-3-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID50966934
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name4-phenyl-3-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(Cc1cccnc1)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C21H23N5O2/c27-20(14-17-5-4-10-22-15-17)25-11-8-16(9-12-25)13-19-23-24-21(28)26(19)18-6-2-1-3-7-18/h1-7,10,15-16H,8-9,11-14H2,(H,24,28)
InChIKeyGXWXPGAZYWLXLF-UHFFFAOYSA-N
XLogP1.98
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56877479
3-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 95198285
3-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 56748677
1-(4-piperidin-4-ylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 155504559
1-(4-phenylmethoxypiperidin-1-yl)-2-pyridin-3-ylethanone
CID 70721630
3-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 56708911
4-(2-fluorophenyl)-3-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628680
1-(4-pyrazol-1-ylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 110468074
(4-benzylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 669081
3-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 91890655
2-[2-oxo-2-[4-[(5-oxo-4-thiophen-2-yl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethyl]pyridazin-3-one
CID 91816505
4-[4-(4-aminophenyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 77444100

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-phenyl-3-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (CID 50966934) is 4-phenyl-3-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-phenyl-3-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-phenyl-3-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is O=C(Cc1cccnc1)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2)CC1.
What is the InChIKey of 4-phenyl-3-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is GXWXPGAZYWLXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c27-20(14-17-5-4-10-22-15-17)25-11-8-16(9-12-25)13-19-23-24-21(28)26(19)18-6-2-1-3-7-18/h1-7,10,15-16H,8-9,11-14H2,(H,24,28).
What are the key properties of 4-phenyl-3-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
4-phenyl-3-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 377.45 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50966934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).