2-[4-[(3-oxo-5,7-dipropyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile

C25H25N5O — CID 139638304

About 2-[4-[(3-oxo-5,7-dipropyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile

2-[4-[(3-oxo-5,7-dipropyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile (PubChem CID 139638304) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[4-[(3-oxo-5,7-dipropyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[(3-oxo-5,7-dipropyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile
• PubChem CID: 139638304
• Molecular Formula: C25H25N5O
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.21
• IUPAC Name: 2-[4-[(3-oxo-5,7-dipropyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile
• SMILES: CCCc1nc(CCC)n2c(=O)[nH]nc2c1Cc1ccc(-c2ccccc2C#N)cc1
• InChI: InChI=1S/C25H25N5O/c1-3-7-22-21(24-28-29-25(31)30(24)23(27-22)8-4-2)15-17-11-13-18(14-12-17)20-10-6-5-9-19(20)16-26/h5-6,9-14H,3-4,7-8,15H2,1-2H3,(H,29,31)
• InChIKey: FJZPDNQUGDDPCX-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 86.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-oxo-5,7-dipropyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile?

The IUPAC name of 2-[4-[(3-oxo-5,7-dipropyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile (CID 139638304) is 2-[4-[(3-oxo-5,7-dipropyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile.

What is the SMILES notation for 2-[4-[(3-oxo-5,7-dipropyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile?

The canonical SMILES for 2-[4-[(3-oxo-5,7-dipropyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile is CCCc1nc(CCC)n2c(=O)[nH]nc2c1Cc1ccc(-c2ccccc2C#N)cc1.

What is the InChIKey of 2-[4-[(3-oxo-5,7-dipropyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile?

The InChIKey is FJZPDNQUGDDPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c1-3-7-22-21(24-28-29-25(31)30(24)23(27-22)8-4-2)15-17-11-13-18(14-12-17)20-10-6-5-9-19(20)16-26/h5-6,9-14H,3-4,7-8,15H2,1-2H3,(H,29,31).

What are the key properties of 2-[4-[(3-oxo-5,7-dipropyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile?

2-[4-[(3-oxo-5,7-dipropyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile has a molecular weight of 411.51 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3-oxo-5,7-dipropyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 139638304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).