7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C27H24N6O4 — CID 135670460

About 7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135670460) has the molecular formula C27H24N6O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is 7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135670460
• Molecular Formula: C27H24N6O4
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.19
• IUPAC Name: 7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccccc1C1C(C(=O)Nc2ccccc2)=C(C)Nc2nc(-c3cccc([N+](=O)[O-])c3)nn21
• InChI: InChI=1S/C27H24N6O4/c1-3-37-22-15-8-7-14-21(22)24-23(26(34)29-19-11-5-4-6-12-19)17(2)28-27-30-25(31-32(24)27)18-10-9-13-20(16-18)33(35)36/h4-16,24H,3H2,1-2H3,(H,29,34)(H,28,30,31)
• InChIKey: CFVWKGUJARIVBN-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 124.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135670460) is 7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccccc1C1C(C(=O)Nc2ccccc2)=C(C)Nc2nc(-c3cccc([N+](=O)[O-])c3)nn21.

What is the InChIKey of 7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is CFVWKGUJARIVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O4/c1-3-37-22-15-8-7-14-21(22)24-23(26(34)29-19-11-5-4-6-12-19)17(2)28-27-30-25(31-32(24)27)18-10-9-13-20(16-18)33(35)36/h4-16,24H,3H2,1-2H3,(H,29,34)(H,28,30,31).

What are the key properties of 7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 496.53 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135670460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).