1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

C17H19N5O — CID 17468588

IUPAC1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CC(=O)N2CCC(Cc3ccccc3)CC2)n1
InChIInChI=1S/C17H19N5O/c18-11-16-19-13-22(20-16)12-17(23)21-8-6-15(7-9-21)10-14-4-2-1-3-5-14/h1-5,13,15H,6-10,12H2
InChIKeyWVVYYAOUGJGGGO-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.63
Rot. Bonds4

About 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 17468588) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID17468588
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CC(=O)N2CCC(Cc3ccccc3)CC2)n1
InChIInChI=1S/C17H19N5O/c18-11-16-19-13-22(20-16)12-17(23)21-8-6-15(7-9-21)10-14-4-2-1-3-5-14/h1-5,13,15H,6-10,12H2
InChIKeyWVVYYAOUGJGGGO-UHFFFAOYSA-N
XLogP1.63
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 136536594
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
1-(4-benzylpiperidin-1-yl)-2-imidazol-1-ylethanone
CID 110855809
1-(4-benzylpiperidin-1-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 7465704
1-(4-acetylpiperazin-1-yl)-2-(4-benzylpiperidin-1-yl)ethanone
CID 46157809
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
1-(4-benzylpiperidin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8547000
3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 4900240
1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
CID 23965134
5-(4-benzylpiperidin-1-yl)-5-oxopentanoic acid
CID 4305990
1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942755
1-(4-benzylpiperidin-1-yl)-2-(N-methylanilino)ethanone
CID 23294466

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (CID 17468588) is 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(CC(=O)N2CCC(Cc3ccccc3)CC2)n1.
What is the InChIKey of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is WVVYYAOUGJGGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c18-11-16-19-13-22(20-16)12-17(23)21-8-6-15(7-9-21)10-14-4-2-1-3-5-14/h1-5,13,15H,6-10,12H2.
What are the key properties of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 309.37 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 17468588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).