N-[(4-fluorophenyl)methyl]-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide

C22H20FN5O3 — CID 95920407

About N-[(4-fluorophenyl)methyl]-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide

N-[(4-fluorophenyl)methyl]-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (PubChem CID 95920407) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
• PubChem CID: 95920407
• Molecular Formula: C22H20FN5O3
• Molecular Weight: 421.43 g/mol
• Exact Mass: 421.16
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
• SMILES: COCc1cc2nn(CC(=O)NCc3ccc(F)cc3)c(=O)n2c(-c2ccccc2)n1
• InChI: InChI=1S/C22H20FN5O3/c1-31-14-18-11-19-26-27(13-20(29)24-12-15-7-9-17(23)10-8-15)22(30)28(19)21(25-18)16-5-3-2-4-6-16/h2-11H,12-14H2,1H3,(H,24,29)
• InChIKey: GQPVOFLNHWUECJ-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.43
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (CID 95920407) is N-[(4-fluorophenyl)methyl]-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is COCc1cc2nn(CC(=O)NCc3ccc(F)cc3)c(=O)n2c(-c2ccccc2)n1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The InChIKey is GQPVOFLNHWUECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-31-14-18-11-19-26-27(13-20(29)24-12-15-7-9-17(23)10-8-15)22(30)28(19)21(25-18)16-5-3-2-4-6-16/h2-11H,12-14H2,1H3,(H,24,29).

What are the key properties of N-[(4-fluorophenyl)methyl]-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

N-[(4-fluorophenyl)methyl]-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide has a molecular weight of 421.43 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 95920407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).