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

C21H23N5O2 — CID 56877479

IUPAC4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESO=C(Cc1cccnc1)N1CCC(c2n[nH]c(=O)n2Cc2ccccc2)CC1
InChIInChI=1S/C21H23N5O2/c27-19(13-17-7-4-10-22-14-17)25-11-8-18(9-12-25)20-23-24-21(28)26(20)15-16-5-2-1-3-6-16/h1-7,10,14,18H,8-9,11-13,15H2,(H,24,28)
InChIKeyPPSAMJKASNHACP-UHFFFAOYSA-N
MW377.45 g/mol
LogP1.96
Rot. Bonds5

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

4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 56877479) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID56877479
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESO=C(Cc1cccnc1)N1CCC(c2n[nH]c(=O)n2Cc2ccccc2)CC1
InChIInChI=1S/C21H23N5O2/c27-19(13-17-7-4-10-22-14-17)25-11-8-18(9-12-25)20-23-24-21(28)26(20)15-16-5-2-1-3-6-16/h1-7,10,14,18H,8-9,11-13,15H2,(H,24,28)
InChIKeyPPSAMJKASNHACP-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]acetic acid
CID 56717514
4-phenyl-3-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 50966934
4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890592
4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890574
4-benzyl-3-[1-[(2R)-1,4-dioxane-2-carbonyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 95558718
3-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-benzyl-1H-1,2,4-triazol-5-one
CID 56703305
1-(4-piperidin-4-ylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 155504559
4-[(4-methoxyphenyl)methyl]-3-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890615
4-benzyl-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56870441
1-(4-phenylmethoxypiperidin-1-yl)-2-pyridin-3-ylethanone
CID 70721630
1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 53192620
4-[(4-methoxyphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890597

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 56877479) is 4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is O=C(Cc1cccnc1)N1CCC(c2n[nH]c(=O)n2Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is PPSAMJKASNHACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c27-19(13-17-7-4-10-22-14-17)25-11-8-18(9-12-25)20-23-24-21(28)26(20)15-16-5-2-1-3-6-16/h1-7,10,14,18H,8-9,11-13,15H2,(H,24,28).
What are the key properties of 4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 377.45 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56877479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).