2-[(1-oxo-3-piperidin-1-yl-[1,2,4]triazino[2,1-a][1,2,4]triazin-2-yl)methyl]benzonitrile

C19H20N6O — CID 143251511

IUPAC2-[(1-oxo-3-piperidin-1-yl-[1,2,4]triazino[2,1-a][1,2,4]triazin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)N2C=CN=CN2C=C1N1CCCCC1
InChIInChI=1S/C19H20N6O/c20-12-16-6-2-3-7-17(16)13-24-18(22-9-4-1-5-10-22)14-23-15-21-8-11-25(23)19(24)26/h2-3,6-8,11,14-15H,1,4-5,9-10,13H2
InChIKeyHSJIZSXKOAIVKR-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.81
Rot. Bonds3

About 2-[(1-oxo-3-piperidin-1-yl-[1,2,4]triazino[2,1-a][1,2,4]triazin-2-yl)methyl]benzonitrile

2-[(1-oxo-3-piperidin-1-yl-[1,2,4]triazino[2,1-a][1,2,4]triazin-2-yl)methyl]benzonitrile (PubChem CID 143251511) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[(1-oxo-3-piperidin-1-yl-[1,2,4]triazino[2,1-a][1,2,4]triazin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(1-oxo-3-piperidin-1-yl-[1,2,4]triazino[2,1-a][1,2,4]triazin-2-yl)methyl]benzonitrile
PubChem CID143251511
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name2-[(1-oxo-3-piperidin-1-yl-[1,2,4]triazino[2,1-a][1,2,4]triazin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)N2C=CN=CN2C=C1N1CCCCC1
InChIInChI=1S/C19H20N6O/c20-12-16-6-2-3-7-17(16)13-24-18(22-9-4-1-5-10-22)14-23-15-21-8-11-25(23)19(24)26/h2-3,6-8,11,14-15H,1,4-5,9-10,13H2
InChIKeyHSJIZSXKOAIVKR-UHFFFAOYSA-N
XLogP2.81
TPSA66.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-oxo-3-piperidin-1-yl-[1,2,4]triazino[2,1-a][1,2,4]triazin-2-yl)methyl]benzonitrile?
The IUPAC name of 2-[(1-oxo-3-piperidin-1-yl-[1,2,4]triazino[2,1-a][1,2,4]triazin-2-yl)methyl]benzonitrile (CID 143251511) is 2-[(1-oxo-3-piperidin-1-yl-[1,2,4]triazino[2,1-a][1,2,4]triazin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(1-oxo-3-piperidin-1-yl-[1,2,4]triazino[2,1-a][1,2,4]triazin-2-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(1-oxo-3-piperidin-1-yl-[1,2,4]triazino[2,1-a][1,2,4]triazin-2-yl)methyl]benzonitrile is N#Cc1ccccc1CN1C(=O)N2C=CN=CN2C=C1N1CCCCC1.
What is the InChIKey of 2-[(1-oxo-3-piperidin-1-yl-[1,2,4]triazino[2,1-a][1,2,4]triazin-2-yl)methyl]benzonitrile?
The InChIKey is HSJIZSXKOAIVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c20-12-16-6-2-3-7-17(16)13-24-18(22-9-4-1-5-10-22)14-23-15-21-8-11-25(23)19(24)26/h2-3,6-8,11,14-15H,1,4-5,9-10,13H2.
What are the key properties of 2-[(1-oxo-3-piperidin-1-yl-[1,2,4]triazino[2,1-a][1,2,4]triazin-2-yl)methyl]benzonitrile?
2-[(1-oxo-3-piperidin-1-yl-[1,2,4]triazino[2,1-a][1,2,4]triazin-2-yl)methyl]benzonitrile has a molecular weight of 348.41 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-oxo-3-piperidin-1-yl-[1,2,4]triazino[2,1-a][1,2,4]triazin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 143251511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).