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

C15H17N5O — CID 154755513

IUPAC3-[[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC(n3cn[nH]c3=O)CC2)c1
InChIInChI=1S/C15H17N5O/c16-9-12-2-1-3-13(8-12)10-19-6-4-14(5-7-19)20-11-17-18-15(20)21/h1-3,8,11,14H,4-7,10H2,(H,18,21)
InChIKeyCYXOIMJRNZWQOF-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.28
Rot. Bonds3

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

3-[[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 154755513) has the molecular formula C15H17N5O and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl]benzonitrile
PubChem CID154755513
Molecular FormulaC15H17N5O
Molecular Weight283.33 g/mol
Exact Mass283.14
IUPAC Name3-[[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC(n3cn[nH]c3=O)CC2)c1
InChIInChI=1S/C15H17N5O/c16-9-12-2-1-3-13(8-12)10-19-6-4-14(5-7-19)20-11-17-18-15(20)21/h1-3,8,11,14H,4-7,10H2,(H,18,21)
InChIKeyCYXOIMJRNZWQOF-UHFFFAOYSA-N
XLogP1.28
TPSA77.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.28
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-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl]benzonitrile (CID 154755513) is 3-[[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCC(n3cn[nH]c3=O)CC2)c1.
What is the InChIKey of 3-[[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is CYXOIMJRNZWQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O/c16-9-12-2-1-3-13(8-12)10-19-6-4-14(5-7-19)20-11-17-18-15(20)21/h1-3,8,11,14H,4-7,10H2,(H,18,21).
What are the key properties of 3-[[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl]benzonitrile?
3-[[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 283.33 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 154755513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).