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

C19H21N7O — CID 66856510

IUPAC2-[[3-(3-aminopiperidin-1-yl)-1-oxo-[1,2,4]triazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)N2C=NC=CN2C=C1N1CCCC(N)C1
InChIInChI=1S/C19H21N7O/c20-10-15-4-1-2-5-16(15)11-25-18(23-8-3-6-17(21)12-23)13-24-9-7-22-14-26(24)19(25)27/h1-2,4-5,7,9,13-14,17H,3,6,8,11-12,21H2
InChIKeyPEYBZQBMNXEDIY-UHFFFAOYSA-N
MW363.43 g/mol
LogP1.75
Rot. Bonds3

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

2-[[3-(3-aminopiperidin-1-yl)-1-oxo-[1,2,4]triazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile (PubChem CID 66856510) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is 2-[[3-(3-aminopiperidin-1-yl)-1-oxo-[1,2,4]triazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(3-aminopiperidin-1-yl)-1-oxo-[1,2,4]triazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile
PubChem CID66856510
Molecular FormulaC19H21N7O
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name2-[[3-(3-aminopiperidin-1-yl)-1-oxo-[1,2,4]triazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)N2C=NC=CN2C=C1N1CCCC(N)C1
InChIInChI=1S/C19H21N7O/c20-10-15-4-1-2-5-16(15)11-25-18(23-8-3-6-17(21)12-23)13-24-9-7-22-14-26(24)19(25)27/h1-2,4-5,7,9,13-14,17H,3,6,8,11-12,21H2
InChIKeyPEYBZQBMNXEDIY-UHFFFAOYSA-N
XLogP1.75
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(3-aminopiperidin-1-yl)-1-oxo-[1,2,4]triazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile with MolForge

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Related Compounds

2-[(1-oxo-3-piperidin-1-yl-[1,2,4]triazino[2,1-a][1,2,4]triazin-2-yl)methyl]benzonitrile
CID 143251511
2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile;methane
CID 158966488
2-[[2-(3-aminopiperidin-1-yl)-4-oxo-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile
CID 67122501
2-[[6-(3-aminopiperidin-1-yl)-3-methyl-2-methylidene-4H-pyrimidin-1-yl]methyl]benzonitrile
CID 126639882
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 11487504
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11392716
2-[[2-(3-aminopiperidin-1-yl)-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625482
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11348315
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile
CID 163841998
2-[[8-[(3R)-3-aminopiperidin-1-yl]-6-oxo-2,3,4,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile
CID 162028929
2-[[2-(3-aminopiperidin-1-yl)-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68623834
2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile
CID 23069612

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-aminopiperidin-1-yl)-1-oxo-[1,2,4]triazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-(3-aminopiperidin-1-yl)-1-oxo-[1,2,4]triazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile (CID 66856510) is 2-[[3-(3-aminopiperidin-1-yl)-1-oxo-[1,2,4]triazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-(3-aminopiperidin-1-yl)-1-oxo-[1,2,4]triazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-(3-aminopiperidin-1-yl)-1-oxo-[1,2,4]triazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile is N#Cc1ccccc1CN1C(=O)N2C=NC=CN2C=C1N1CCCC(N)C1.
What is the InChIKey of 2-[[3-(3-aminopiperidin-1-yl)-1-oxo-[1,2,4]triazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile?
The InChIKey is PEYBZQBMNXEDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O/c20-10-15-4-1-2-5-16(15)11-25-18(23-8-3-6-17(21)12-23)13-24-9-7-22-14-26(24)19(25)27/h1-2,4-5,7,9,13-14,17H,3,6,8,11-12,21H2.
What are the key properties of 2-[[3-(3-aminopiperidin-1-yl)-1-oxo-[1,2,4]triazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile?
2-[[3-(3-aminopiperidin-1-yl)-1-oxo-[1,2,4]triazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile has a molecular weight of 363.43 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-aminopiperidin-1-yl)-1-oxo-[1,2,4]triazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 66856510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).