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

C20H20N6O — CID 56709772

IUPAC6-methyl-2-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(N2CCCC(c3n[nH]c(=O)n3-c3ccccc3)C2)n1
InChIInChI=1S/C20H20N6O/c1-14-9-10-15(12-21)18(22-14)25-11-5-6-16(13-25)19-23-24-20(27)26(19)17-7-3-2-4-8-17/h2-4,7-10,16H,5-6,11,13H2,1H3,(H,24,27)
InChIKeyMNTNDUPOODMRPP-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.52
Rot. Bonds3

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

6-methyl-2-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 56709772) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 6-methyl-2-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID56709772
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name6-methyl-2-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(N2CCCC(c3n[nH]c(=O)n3-c3ccccc3)C2)n1
InChIInChI=1S/C20H20N6O/c1-14-9-10-15(12-21)18(22-14)25-11-5-6-16(13-25)19-23-24-20(27)26(19)17-7-3-2-4-8-17/h2-4,7-10,16H,5-6,11,13H2,1H3,(H,24,27)
InChIKeyMNTNDUPOODMRPP-UHFFFAOYSA-N
XLogP2.52
TPSA90.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile (CID 56709772) is 6-methyl-2-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile is Cc1ccc(C#N)c(N2CCCC(c3n[nH]c(=O)n3-c3ccccc3)C2)n1.
What is the InChIKey of 6-methyl-2-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is MNTNDUPOODMRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O/c1-14-9-10-15(12-21)18(22-14)25-11-5-6-16(13-25)19-23-24-20(27)26(19)17-7-3-2-4-8-17/h2-4,7-10,16H,5-6,11,13H2,1H3,(H,24,27).
What are the key properties of 6-methyl-2-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile?
6-methyl-2-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 360.42 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 56709772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).