7-(2,4-dimethylphenyl)-2-phenyl-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C31H26N4 — CID 135781206

About 7-(2,4-dimethylphenyl)-2-phenyl-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

7-(2,4-dimethylphenyl)-2-phenyl-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 135781206) has the molecular formula C31H26N4 and a molecular weight of 454.58 g/mol. Its IUPAC name is 7-(2,4-dimethylphenyl)-2-phenyl-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 7-(2,4-dimethylphenyl)-2-phenyl-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 135781206
• Molecular Formula: C31H26N4
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.22
• IUPAC Name: 7-(2,4-dimethylphenyl)-2-phenyl-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: Cc1ccc(C2C=C(c3ccc(-c4ccccc4)cc3)Nc3nc(-c4ccccc4)nn32)c(C)c1
• InChI: InChI=1S/C31H26N4/c1-21-13-18-27(22(2)19-21)29-20-28(25-16-14-24(15-17-25)23-9-5-3-6-10-23)32-31-33-30(34-35(29)31)26-11-7-4-8-12-26/h3-20,29H,1-2H3,(H,32,33,34)
• InChIKey: RRAGIACTZPJJBA-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 42.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dimethylphenyl)-2-phenyl-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The IUPAC name of 7-(2,4-dimethylphenyl)-2-phenyl-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 135781206) is 7-(2,4-dimethylphenyl)-2-phenyl-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

What is the SMILES notation for 7-(2,4-dimethylphenyl)-2-phenyl-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The canonical SMILES for 7-(2,4-dimethylphenyl)-2-phenyl-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc(C2C=C(c3ccc(-c4ccccc4)cc3)Nc3nc(-c4ccccc4)nn32)c(C)c1.

What is the InChIKey of 7-(2,4-dimethylphenyl)-2-phenyl-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The InChIKey is RRAGIACTZPJJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4/c1-21-13-18-27(22(2)19-21)29-20-28(25-16-14-24(15-17-25)23-9-5-3-6-10-23)32-31-33-30(34-35(29)31)26-11-7-4-8-12-26/h3-20,29H,1-2H3,(H,32,33,34).

What are the key properties of 7-(2,4-dimethylphenyl)-2-phenyl-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

7-(2,4-dimethylphenyl)-2-phenyl-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 454.58 g/mol, XLogP of 7.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,4-dimethylphenyl)-2-phenyl-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135781206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).