7-N-benzyl-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C22H19FN6O2 — CID 59463006

About 7-N-benzyl-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-benzyl-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59463006) has the molecular formula C22H19FN6O2 and a molecular weight of 418.43 g/mol. Its IUPAC name is 7-N-benzyl-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-benzyl-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 59463006
• Molecular Formula: C22H19FN6O2
• Molecular Weight: 418.43 g/mol
• Exact Mass: 418.16
• IUPAC Name: 7-N-benzyl-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccccc3)n3ncnc3n2)ccc1F
• InChI: InChI=1S/C22H19FN6O2/c1-14-9-16(7-8-17(14)23)12-24-20(30)18-10-19(29-22(28-18)26-13-27-29)21(31)25-11-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,24,30)(H,25,31)
• InChIKey: KDDMFQLGTVVLDY-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 101.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.43
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-N-benzyl-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 7-N-benzyl-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59463006) is 7-N-benzyl-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 7-N-benzyl-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 7-N-benzyl-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccccc3)n3ncnc3n2)ccc1F.

What is the InChIKey of 7-N-benzyl-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is KDDMFQLGTVVLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O2/c1-14-9-16(7-8-17(14)23)12-24-20(30)18-10-19(29-22(28-18)26-13-27-29)21(31)25-11-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,24,30)(H,25,31).

What are the key properties of 7-N-benzyl-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

7-N-benzyl-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 418.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-benzyl-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59463006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).