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

C26H20Cl2N6O4 — CID 135575518

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

2-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135575518) has the molecular formula C26H20Cl2N6O4 and a molecular weight of 551.39 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135575518
• Molecular Formula: C26H20Cl2N6O4
• Molecular Weight: 551.39 g/mol
• Exact Mass: 550.09
• IUPAC Name: 2-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(Cl)cc3Cl)nn2C1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H20Cl2N6O4/c1-14-22(25(35)30-19-8-4-6-10-21(19)38-2)23(17-7-3-5-9-20(17)34(36)37)33-26(29-14)31-24(32-33)16-12-11-15(27)13-18(16)28/h3-13,23H,1-2H3,(H,30,35)(H,29,31,32)
• InChIKey: XOZGQHNANHANKK-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 124.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.39
LogP ≤ 5	6.10
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 2-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135575518) is 2-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(Cl)cc3Cl)nn2C1c1ccccc1[N+](=O)[O-].

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

The InChIKey is XOZGQHNANHANKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N6O4/c1-14-22(25(35)30-19-8-4-6-10-21(19)38-2)23(17-7-3-5-9-20(17)34(36)37)33-26(29-14)31-24(32-33)16-12-11-15(27)13-18(16)28/h3-13,23H,1-2H3,(H,30,35)(H,29,31,32).

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

2-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 551.39 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135575518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).