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

C25H19ClN6O3 — CID 1181662

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

(7S)-2-(2-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 1181662) has the molecular formula C25H19ClN6O3 and a molecular weight of 486.92 g/mol. Its IUPAC name is (7S)-2-(2-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-2-(2-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 1181662
• Molecular Formula: C25H19ClN6O3
• Molecular Weight: 486.92 g/mol
• Exact Mass: 486.12
• IUPAC Name: (7S)-2-(2-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)n2nc(-c3ccccc3Cl)nc2N1
• InChI: InChI=1S/C25H19ClN6O3/c1-15-21(24(33)28-17-9-3-2-4-10-17)22(16-8-7-11-18(14-16)32(34)35)31-25(27-15)29-23(30-31)19-12-5-6-13-20(19)26/h2-14,22H,1H3,(H,28,33)(H,27,29,30)/t22-/m0/s1
• InChIKey: BRFVOJWUVASFGX-QFIPXVFZSA-N
• XLogP: 5.43
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.92
LogP ≤ 5	5.43
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 (7S)-2-(2-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of (7S)-2-(2-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 1181662) is (7S)-2-(2-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7S)-2-(2-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)n2nc(-c3ccccc3Cl)nc2N1.

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

The InChIKey is BRFVOJWUVASFGX-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H19ClN6O3/c1-15-21(24(33)28-17-9-3-2-4-10-17)22(16-8-7-11-18(14-16)32(34)35)31-25(27-15)29-23(30-31)19-12-5-6-13-20(19)26/h2-14,22H,1H3,(H,28,33)(H,27,29,30)/t22-/m0/s1.

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

(7S)-2-(2-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 486.92 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-(2-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 1181662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).