4-benzyl-5-piperidin-4-yl-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-one

C20H23N5O — CID 56862346

IUPAC4-benzyl-5-piperidin-4-yl-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2ccccn2)nc(C2CCNCC2)n1Cc1ccccc1
InChIInChI=1S/C20H23N5O/c26-20-24(14-16-6-2-1-3-7-16)19(17-9-12-21-13-10-17)23-25(20)15-18-8-4-5-11-22-18/h1-8,11,17,21H,9-10,12-15H2
InChIKeyZYUJEPXBHYQNME-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.00
Rot. Bonds5

About 4-benzyl-5-piperidin-4-yl-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-one

4-benzyl-5-piperidin-4-yl-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-one (PubChem CID 56862346) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 4-benzyl-5-piperidin-4-yl-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-benzyl-5-piperidin-4-yl-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-one
PubChem CID56862346
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name4-benzyl-5-piperidin-4-yl-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2ccccn2)nc(C2CCNCC2)n1Cc1ccccc1
InChIInChI=1S/C20H23N5O/c26-20-24(14-16-6-2-1-3-7-16)19(17-9-12-21-13-10-17)23-25(20)15-18-8-4-5-11-22-18/h1-8,11,17,21H,9-10,12-15H2
InChIKeyZYUJEPXBHYQNME-UHFFFAOYSA-N
XLogP2.00
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-piperidin-4-yl-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-benzyl-5-piperidin-4-yl-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-one (CID 56862346) is 4-benzyl-5-piperidin-4-yl-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-benzyl-5-piperidin-4-yl-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-benzyl-5-piperidin-4-yl-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-one is O=c1n(Cc2ccccn2)nc(C2CCNCC2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-piperidin-4-yl-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-one?
The InChIKey is ZYUJEPXBHYQNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c26-20-24(14-16-6-2-1-3-7-16)19(17-9-12-21-13-10-17)23-25(20)15-18-8-4-5-11-22-18/h1-8,11,17,21H,9-10,12-15H2.
What are the key properties of 4-benzyl-5-piperidin-4-yl-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-one?
4-benzyl-5-piperidin-4-yl-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-one has a molecular weight of 349.44 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-piperidin-4-yl-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 56862346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).