6-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile

C19H18N6O — CID 56881307

IUPAC6-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(N2CCCC(c3n[nH]c(=O)n3-c3ccccc3)C2)n1
InChIInChI=1S/C19H18N6O/c20-12-15-7-4-10-17(21-15)24-11-5-6-14(13-24)18-22-23-19(26)25(18)16-8-2-1-3-9-16/h1-4,7-10,14H,5-6,11,13H2,(H,23,26)
InChIKeyOWCRCIRJBITPKD-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.21
Rot. Bonds3

About 6-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile

6-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile (PubChem CID 56881307) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 6-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile
PubChem CID56881307
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name6-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(N2CCCC(c3n[nH]c(=O)n3-c3ccccc3)C2)n1
InChIInChI=1S/C19H18N6O/c20-12-15-7-4-10-17(21-15)24-11-5-6-14(13-24)18-22-23-19(26)25(18)16-8-2-1-3-9-16/h1-4,7-10,14H,5-6,11,13H2,(H,23,26)
InChIKeyOWCRCIRJBITPKD-UHFFFAOYSA-N
XLogP2.21
TPSA90.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile (CID 56881307) is 6-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile is N#Cc1cccc(N2CCCC(c3n[nH]c(=O)n3-c3ccccc3)C2)n1.
What is the InChIKey of 6-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is OWCRCIRJBITPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c20-12-15-7-4-10-17(21-15)24-11-5-6-14(13-24)18-22-23-19(26)25(18)16-8-2-1-3-9-16/h1-4,7-10,14H,5-6,11,13H2,(H,23,26).
What are the key properties of 6-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile?
6-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 346.39 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 56881307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).