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

C20H25N5O3 — CID 50927013

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

2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-methylbutyl)acetamide (PubChem CID 50927013) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: 2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-methylbutyl)acetamide
• PubChem CID: 50927013
• Molecular Formula: C20H25N5O3
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.20
• IUPAC Name: 2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-methylbutyl)acetamide
• SMILES: COc1ccc(-c2cc3nn(CC(=O)NCCC(C)C)c(=O)n3c(C)n2)cc1
• InChI: InChI=1S/C20H25N5O3/c1-13(2)9-10-21-19(26)12-24-20(27)25-14(3)22-17(11-18(25)23-24)15-5-7-16(28-4)8-6-15/h5-8,11,13H,9-10,12H2,1-4H3,(H,21,26)
• InChIKey: NRQZMEALDKFLBJ-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-methylbutyl)acetamide (CID 50927013) is 2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-methylbutyl)acetamide.

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

The canonical SMILES for 2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-methylbutyl)acetamide is COc1ccc(-c2cc3nn(CC(=O)NCCC(C)C)c(=O)n3c(C)n2)cc1.

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

The InChIKey is NRQZMEALDKFLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-13(2)9-10-21-19(26)12-24-20(27)25-14(3)22-17(11-18(25)23-24)15-5-7-16(28-4)8-6-15/h5-8,11,13H,9-10,12H2,1-4H3,(H,21,26).

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

2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-methylbutyl)acetamide has a molecular weight of 383.45 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 50927013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).