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

C21H21N5O — CID 56715073

IUPAC3-[[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC(c3n[nH]c(=O)n3-c3ccccc3)CC2)c1
InChIInChI=1S/C21H21N5O/c22-14-16-5-4-6-17(13-16)15-25-11-9-18(10-12-25)20-23-24-21(27)26(20)19-7-2-1-3-8-19/h1-8,13,18H,9-12,15H2,(H,24,27)
InChIKeyHPLRZFJKEVAGME-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.81
Rot. Bonds4

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

3-[[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 56715073) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-[[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
PubChem CID56715073
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name3-[[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC(c3n[nH]c(=O)n3-c3ccccc3)CC2)c1
InChIInChI=1S/C21H21N5O/c22-14-16-5-4-6-17(13-16)15-25-11-9-18(10-12-25)20-23-24-21(27)26(20)19-7-2-1-3-8-19/h1-8,13,18H,9-12,15H2,(H,24,27)
InChIKeyHPLRZFJKEVAGME-UHFFFAOYSA-N
XLogP2.81
TPSA77.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile (CID 56715073) is 3-[[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCC(c3n[nH]c(=O)n3-c3ccccc3)CC2)c1.
What is the InChIKey of 3-[[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is HPLRZFJKEVAGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c22-14-16-5-4-6-17(13-16)15-25-11-9-18(10-12-25)20-23-24-21(27)26(20)19-7-2-1-3-8-19/h1-8,13,18H,9-12,15H2,(H,24,27).
What are the key properties of 3-[[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile?
3-[[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 359.43 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 56715073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).