(7R)-7-(2-fluorophenyl)-5-(4-iodophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C24H18FIN4 — CID 136878366

About (7R)-7-(2-fluorophenyl)-5-(4-iodophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7R)-7-(2-fluorophenyl)-5-(4-iodophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136878366) has the molecular formula C24H18FIN4 and a molecular weight of 508.34 g/mol. Its IUPAC name is (7R)-7-(2-fluorophenyl)-5-(4-iodophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: (7R)-7-(2-fluorophenyl)-5-(4-iodophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 136878366
• Molecular Formula: C24H18FIN4
• Molecular Weight: 508.34 g/mol
• Exact Mass: 508.06
• IUPAC Name: (7R)-7-(2-fluorophenyl)-5-(4-iodophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: Cc1ccc(-c2nc3n(n2)[C@@H](c2ccccc2F)C=C(c2ccc(I)cc2)N3)cc1
• InChI: InChI=1S/C24H18FIN4/c1-15-6-8-17(9-7-15)23-28-24-27-21(16-10-12-18(26)13-11-16)14-22(30(24)29-23)19-4-2-3-5-20(19)25/h2-14,22H,1H3,(H,27,28,29)/t22-/m1/s1
• InChIKey: WVVVLTUFQGHMGM-JOCHJYFZSA-N
• XLogP: 6.05
• TPSA: 42.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.34
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(2-fluorophenyl)-5-(4-iodophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The IUPAC name of (7R)-7-(2-fluorophenyl)-5-(4-iodophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136878366) is (7R)-7-(2-fluorophenyl)-5-(4-iodophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

What is the SMILES notation for (7R)-7-(2-fluorophenyl)-5-(4-iodophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The canonical SMILES for (7R)-7-(2-fluorophenyl)-5-(4-iodophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc(-c2nc3n(n2)[C@@H](c2ccccc2F)C=C(c2ccc(I)cc2)N3)cc1.

What is the InChIKey of (7R)-7-(2-fluorophenyl)-5-(4-iodophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The InChIKey is WVVVLTUFQGHMGM-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H18FIN4/c1-15-6-8-17(9-7-15)23-28-24-27-21(16-10-12-18(26)13-11-16)14-22(30(24)29-23)19-4-2-3-5-20(19)25/h2-14,22H,1H3,(H,27,28,29)/t22-/m1/s1.

What are the key properties of (7R)-7-(2-fluorophenyl)-5-(4-iodophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

(7R)-7-(2-fluorophenyl)-5-(4-iodophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 508.34 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(2-fluorophenyl)-5-(4-iodophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136878366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).