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

C25H18Cl2N6O3 — CID 135704171

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

2-(2,4-dichlorophenyl)-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135704171) has the molecular formula C25H18Cl2N6O3 and a molecular weight of 521.36 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenyl)-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135704171
• Molecular Formula: C25H18Cl2N6O3
• Molecular Weight: 521.36 g/mol
• Exact Mass: 520.08
• IUPAC Name: 2-(2,4-dichlorophenyl)-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2[N+](=O)[O-])n2nc(-c3ccc(Cl)cc3Cl)nc2N1
• InChI: InChI=1S/C25H18Cl2N6O3/c1-14-21(24(34)29-16-7-3-2-4-8-16)22(18-9-5-6-10-20(18)33(35)36)32-25(28-14)30-23(31-32)17-12-11-15(26)13-19(17)27/h2-13,22H,1H3,(H,29,34)(H,28,30,31)
• InChIKey: JVODWAVOQBTGBL-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.36
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-(2,4-dichlorophenyl)-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135704171) is 2-(2,4-dichlorophenyl)-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-(2,4-dichlorophenyl)-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2[N+](=O)[O-])n2nc(-c3ccc(Cl)cc3Cl)nc2N1.

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

The InChIKey is JVODWAVOQBTGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N6O3/c1-14-21(24(34)29-16-7-3-2-4-8-16)22(18-9-5-6-10-20(18)33(35)36)32-25(28-14)30-23(31-32)17-12-11-15(26)13-19(17)27/h2-13,22H,1H3,(H,29,34)(H,28,30,31).

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

2-(2,4-dichlorophenyl)-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 521.36 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenyl)-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135704171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).