7-(4-chlorophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C20H19ClN4 — CID 135656908

About 7-(4-chlorophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

7-(4-chlorophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 135656908) has the molecular formula C20H19ClN4 and a molecular weight of 350.85 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 7-(4-chlorophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 135656908
• Molecular Formula: C20H19ClN4
• Molecular Weight: 350.85 g/mol
• Exact Mass: 350.13
• IUPAC Name: 7-(4-chlorophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: CC(C)c1ccc(C2=CC(c3ccc(Cl)cc3)n3ncnc3N2)cc1
• InChI: InChI=1S/C20H19ClN4/c1-13(2)14-3-5-15(6-4-14)18-11-19(16-7-9-17(21)10-8-16)25-20(24-18)22-12-23-25/h3-13,19H,1-2H3,(H,22,23,24)
• InChIKey: ORVQZBOBMKTHDR-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 42.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.85
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The IUPAC name of 7-(4-chlorophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 135656908) is 7-(4-chlorophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

What is the SMILES notation for 7-(4-chlorophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The canonical SMILES for 7-(4-chlorophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is CC(C)c1ccc(C2=CC(c3ccc(Cl)cc3)n3ncnc3N2)cc1.

What is the InChIKey of 7-(4-chlorophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The InChIKey is ORVQZBOBMKTHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4/c1-13(2)14-3-5-15(6-4-14)18-11-19(16-7-9-17(21)10-8-16)25-20(24-18)22-12-23-25/h3-13,19H,1-2H3,(H,22,23,24).

What are the key properties of 7-(4-chlorophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

7-(4-chlorophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 350.85 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chlorophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135656908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).