2-[[2-(3-aminopiperidin-1-yl)-4-oxo-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile

C19H24N6O — CID 67122501

IUPAC2-[[2-(3-aminopiperidin-1-yl)-4-oxo-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)C2CCCN2N=C1N1CCCC(N)C1
InChIInChI=1S/C19H24N6O/c20-11-14-5-1-2-6-15(14)12-24-18(26)17-8-4-10-25(17)22-19(24)23-9-3-7-16(21)13-23/h1-2,5-6,16-17H,3-4,7-10,12-13,21H2
InChIKeyRETJJADHIRYCEN-UHFFFAOYSA-N
MW352.44 g/mol
LogP1.06
Rot. Bonds2

About 2-[[2-(3-aminopiperidin-1-yl)-4-oxo-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile

2-[[2-(3-aminopiperidin-1-yl)-4-oxo-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile (PubChem CID 67122501) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[[2-(3-aminopiperidin-1-yl)-4-oxo-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-(3-aminopiperidin-1-yl)-4-oxo-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile
PubChem CID67122501
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name2-[[2-(3-aminopiperidin-1-yl)-4-oxo-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)C2CCCN2N=C1N1CCCC(N)C1
InChIInChI=1S/C19H24N6O/c20-11-14-5-1-2-6-15(14)12-24-18(26)17-8-4-10-25(17)22-19(24)23-9-3-7-16(21)13-23/h1-2,5-6,16-17H,3-4,7-10,12-13,21H2
InChIKeyRETJJADHIRYCEN-UHFFFAOYSA-N
XLogP1.06
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-aminopiperidin-1-yl)-4-oxo-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile?
The IUPAC name of 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) is 2-[[2-(3-aminopiperidin-1-yl)-4-oxo-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-(3-aminopiperidin-1-yl)-4-oxo-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-(3-aminopiperidin-1-yl)-4-oxo-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile is N#Cc1ccccc1CN1C(=O)C2CCCN2N=C1N1CCCC(N)C1.
What is the InChIKey of 2-[[2-(3-aminopiperidin-1-yl)-4-oxo-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile?
The InChIKey is RETJJADHIRYCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O/c20-11-14-5-1-2-6-15(14)12-24-18(26)17-8-4-10-25(17)22-19(24)23-9-3-7-16(21)13-23/h1-2,5-6,16-17H,3-4,7-10,12-13,21H2.
What are the key properties of 2-[[2-(3-aminopiperidin-1-yl)-4-oxo-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile?
2-[[2-(3-aminopiperidin-1-yl)-4-oxo-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile has a molecular weight of 352.44 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-aminopiperidin-1-yl)-4-oxo-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 67122501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).