1-[5-methyl-7-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C23H23N5O6 — CID 162672183

About 1-[5-methyl-7-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[5-methyl-7-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 162672183) has the molecular formula C23H23N5O6 and a molecular weight of 465.47 g/mol. Its IUPAC name is 1-[5-methyl-7-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-methyl-7-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 162672183
• Molecular Formula: C23H23N5O6
• Molecular Weight: 465.47 g/mol
• Exact Mass: 465.16
• IUPAC Name: 1-[5-methyl-7-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: COc1cc(-c2nc3n(n2)C(c2ccc([N+](=O)[O-])cc2)C(C(C)=O)=C(C)N3)cc(OC)c1OC
• InChI: InChI=1S/C23H23N5O6/c1-12-19(13(2)29)20(14-6-8-16(9-7-14)28(30)31)27-23(24-12)25-22(26-27)15-10-17(32-3)21(34-5)18(11-15)33-4/h6-11,20H,1-5H3,(H,24,25,26)
• InChIKey: BIJAVPTZJZKFOX-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 130.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.47
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-7-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[5-methyl-7-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 162672183) is 1-[5-methyl-7-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[5-methyl-7-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[5-methyl-7-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is COc1cc(-c2nc3n(n2)C(c2ccc([N+](=O)[O-])cc2)C(C(C)=O)=C(C)N3)cc(OC)c1OC.

What is the InChIKey of 1-[5-methyl-7-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is BIJAVPTZJZKFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O6/c1-12-19(13(2)29)20(14-6-8-16(9-7-14)28(30)31)27-23(24-12)25-22(26-27)15-10-17(32-3)21(34-5)18(11-15)33-4/h6-11,20H,1-5H3,(H,24,25,26).

What are the key properties of 1-[5-methyl-7-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

1-[5-methyl-7-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 465.47 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-methyl-7-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 162672183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).