4-[[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile

C22H23N5O — CID 56861118

IUPAC4-[[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(c3n[nH]c(=O)n3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H23N5O/c23-14-17-6-8-19(9-7-17)15-26-12-10-20(11-13-26)21-24-25-22(28)27(21)16-18-4-2-1-3-5-18/h1-9,20H,10-13,15-16H2,(H,25,28)
InChIKeyLYALMOPXCHNUQT-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.87
Rot. Bonds5

About 4-[[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile

4-[[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 56861118) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-[[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
PubChem CID56861118
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name4-[[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(c3n[nH]c(=O)n3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H23N5O/c23-14-17-6-8-19(9-7-17)15-26-12-10-20(11-13-26)21-24-25-22(28)27(21)16-18-4-2-1-3-5-18/h1-9,20H,10-13,15-16H2,(H,25,28)
InChIKeyLYALMOPXCHNUQT-UHFFFAOYSA-N
XLogP2.87
TPSA77.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile 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
3-[[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 56715073
4-benzyl-3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56874620
4-(1-benzylpiperidin-4-yl)benzonitrile
CID 70029902
4-[(4-fluorophenyl)methyl]-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride
CID 171321086
4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56877479
3-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-benzyl-1H-1,2,4-triazol-5-one
CID 56703305
3-cyclopropyl-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
CID 50956393
4-benzyl-3-[1-(7H-purin-6-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56709371
4-benzyl-3-[1-[(2R)-1,4-dioxane-2-carbonyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 95558718
4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
CID 31946879
4-benzyl-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56870441

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile (CID 56861118) is 4-[[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC(c3n[nH]c(=O)n3Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is LYALMOPXCHNUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c23-14-17-6-8-19(9-7-17)15-26-12-10-20(11-13-26)21-24-25-22(28)27(21)16-18-4-2-1-3-5-18/h1-9,20H,10-13,15-16H2,(H,25,28).
What are the key properties of 4-[[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile?
4-[[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 373.46 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 56861118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).