(5R,7R)-5-(4-bromophenyl)-7-[3-(4-chlorophenoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C23H18BrClN4O — CID 135887492

About (5R,7R)-5-(4-bromophenyl)-7-[3-(4-chlorophenoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5R,7R)-5-(4-bromophenyl)-7-[3-(4-chlorophenoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 135887492) has the molecular formula C23H18BrClN4O and a molecular weight of 481.78 g/mol. Its IUPAC name is (5R,7R)-5-(4-bromophenyl)-7-[3-(4-chlorophenoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: (5R,7R)-5-(4-bromophenyl)-7-[3-(4-chlorophenoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 135887492
• Molecular Formula: C23H18BrClN4O
• Molecular Weight: 481.78 g/mol
• Exact Mass: 480.04
• IUPAC Name: (5R,7R)-5-(4-bromophenyl)-7-[3-(4-chlorophenoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: Clc1ccc(Oc2cccc([C@H]3C[C@H](c4ccc(Br)cc4)Nc4ncnn43)c2)cc1
• InChI: InChI=1S/C23H18BrClN4O/c24-17-6-4-15(5-7-17)21-13-22(29-23(28-21)26-14-27-29)16-2-1-3-20(12-16)30-19-10-8-18(25)9-11-19/h1-12,14,21-22H,13H2,(H,26,27,28)/t21-,22-/m1/s1
• InChIKey: RWLWTXPUOCZRGA-FGZHOGPDSA-N
• XLogP: 6.63
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.78
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-5-(4-bromophenyl)-7-[3-(4-chlorophenoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The IUPAC name of (5R,7R)-5-(4-bromophenyl)-7-[3-(4-chlorophenoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 135887492) is (5R,7R)-5-(4-bromophenyl)-7-[3-(4-chlorophenoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

What is the SMILES notation for (5R,7R)-5-(4-bromophenyl)-7-[3-(4-chlorophenoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The canonical SMILES for (5R,7R)-5-(4-bromophenyl)-7-[3-(4-chlorophenoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Clc1ccc(Oc2cccc([C@H]3C[C@H](c4ccc(Br)cc4)Nc4ncnn43)c2)cc1.

What is the InChIKey of (5R,7R)-5-(4-bromophenyl)-7-[3-(4-chlorophenoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The InChIKey is RWLWTXPUOCZRGA-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H18BrClN4O/c24-17-6-4-15(5-7-17)21-13-22(29-23(28-21)26-14-27-29)16-2-1-3-20(12-16)30-19-10-8-18(25)9-11-19/h1-12,14,21-22H,13H2,(H,26,27,28)/t21-,22-/m1/s1.

What are the key properties of (5R,7R)-5-(4-bromophenyl)-7-[3-(4-chlorophenoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?

(5R,7R)-5-(4-bromophenyl)-7-[3-(4-chlorophenoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 481.78 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7R)-5-(4-bromophenyl)-7-[3-(4-chlorophenoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135887492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).