4-benzyl-2-methyl-5-piperidin-3-yl-1,2,4-triazol-3-one

C15H20N4O — CID 86820414

IUPAC4-benzyl-2-methyl-5-piperidin-3-yl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCCNC2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C15H20N4O/c1-18-15(20)19(11-12-6-3-2-4-7-12)14(17-18)13-8-5-9-16-10-13/h2-4,6-7,13,16H,5,8-11H2,1H3
InChIKeyOIXCOMVNHOLWNU-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.10
Rot. Bonds3

About 4-benzyl-2-methyl-5-piperidin-3-yl-1,2,4-triazol-3-one

4-benzyl-2-methyl-5-piperidin-3-yl-1,2,4-triazol-3-one (PubChem CID 86820414) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-benzyl-2-methyl-5-piperidin-3-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-benzyl-2-methyl-5-piperidin-3-yl-1,2,4-triazol-3-one
PubChem CID86820414
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name4-benzyl-2-methyl-5-piperidin-3-yl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCCNC2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C15H20N4O/c1-18-15(20)19(11-12-6-3-2-4-7-12)14(17-18)13-8-5-9-16-10-13/h2-4,6-7,13,16H,5,8-11H2,1H3
InChIKeyOIXCOMVNHOLWNU-UHFFFAOYSA-N
XLogP1.10
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-methyl-5-piperidin-3-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-benzyl-2-methyl-5-piperidin-3-yl-1,2,4-triazol-3-one (CID 86820414) is 4-benzyl-2-methyl-5-piperidin-3-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-benzyl-2-methyl-5-piperidin-3-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-benzyl-2-methyl-5-piperidin-3-yl-1,2,4-triazol-3-one is Cn1nc(C2CCCNC2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-2-methyl-5-piperidin-3-yl-1,2,4-triazol-3-one?
The InChIKey is OIXCOMVNHOLWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-18-15(20)19(11-12-6-3-2-4-7-12)14(17-18)13-8-5-9-16-10-13/h2-4,6-7,13,16H,5,8-11H2,1H3.
What are the key properties of 4-benzyl-2-methyl-5-piperidin-3-yl-1,2,4-triazol-3-one?
4-benzyl-2-methyl-5-piperidin-3-yl-1,2,4-triazol-3-one has a molecular weight of 272.35 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-methyl-5-piperidin-3-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 86820414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).