2-(bromomethyl)benzonitrile;2-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C46H53BrN12O4 — CID 158169717

About 2-(bromomethyl)benzonitrile;2-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-(bromomethyl)benzonitrile;2-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 158169717) has the molecular formula C46H53BrN12O4 and a molecular weight of 917.91 g/mol. Its IUPAC name is 2-(bromomethyl)benzonitrile;2-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-(bromomethyl)benzonitrile;2-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• PubChem CID: 158169717
• Molecular Formula: C46H53BrN12O4
• Molecular Weight: 917.91 g/mol
• Exact Mass: 916.35
• IUPAC Name: 2-(bromomethyl)benzonitrile;2-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• SMILES: CC1CN(Cc2ccccc2C#N)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.N#Cc1ccccc1CBr
• InChI: InChI=1S/C23H26N6O2.C15H21N5O2.C8H6BrN/c1-15-12-28(13-18-5-3-2-4-17(18)10-24)14-19(15)21-26-23(30)20-11-25-22(29(20)27-21)16-6-8-31-9-7-16;1-9-6-16-7-11(9)13-18-15(21)12-8-17-14(20(12)19-13)10-2-4-22-5-3-10;9-5-7-3-1-2-4-8(7)6-10/h2-5,11,15-16,19H,6-9,12-14H2,1H3,(H,26,27,30);8-11,16H,2-7H2,1H3,(H,18,19,21);1-4H,5H2
• InChIKey: FXHKTSOQOMDDAK-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 207.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.91
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)benzonitrile;2-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-(bromomethyl)benzonitrile;2-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 158169717) is 2-(bromomethyl)benzonitrile;2-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-(bromomethyl)benzonitrile;2-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-(bromomethyl)benzonitrile;2-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2ccccc2C#N)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.N#Cc1ccccc1CBr.

What is the InChIKey of 2-(bromomethyl)benzonitrile;2-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The InChIKey is FXHKTSOQOMDDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2.C15H21N5O2.C8H6BrN/c1-15-12-28(13-18-5-3-2-4-17(18)10-24)14-19(15)21-26-23(30)20-11-25-22(29(20)27-21)16-6-8-31-9-7-16;1-9-6-16-7-11(9)13-18-15(21)12-8-17-14(20(12)19-13)10-2-4-22-5-3-10;9-5-7-3-1-2-4-8(7)6-10/h2-5,11,15-16,19H,6-9,12-14H2,1H3,(H,26,27,30);8-11,16H,2-7H2,1H3,(H,18,19,21);1-4H,5H2.

What are the key properties of 2-(bromomethyl)benzonitrile;2-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

2-(bromomethyl)benzonitrile;2-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 917.91 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(bromomethyl)benzonitrile;2-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 158169717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).