(7S)-7-(3-bromophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C20H19BrN4 — CID 136824944

About (7S)-7-(3-bromophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7S)-7-(3-bromophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136824944) has the molecular formula C20H19BrN4 and a molecular weight of 395.30 g/mol. Its IUPAC name is (7S)-7-(3-bromophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: (7S)-7-(3-bromophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 136824944
• Molecular Formula: C20H19BrN4
• Molecular Weight: 395.30 g/mol
• Exact Mass: 394.08
• IUPAC Name: (7S)-7-(3-bromophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: CC(C)c1ccc(C2=C[C@@H](c3cccc(Br)c3)n3ncnc3N2)cc1
• InChI: InChI=1S/C20H19BrN4/c1-13(2)14-6-8-15(9-7-14)18-11-19(16-4-3-5-17(21)10-16)25-20(24-18)22-12-23-25/h3-13,19H,1-2H3,(H,22,23,24)/t19-/m0/s1
• InChIKey: HGDQTPRNYVLGFG-IBGZPJMESA-N
• XLogP: 5.22
• 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	395.30
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3-bromophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The IUPAC name of (7S)-7-(3-bromophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136824944) is (7S)-7-(3-bromophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

What is the SMILES notation for (7S)-7-(3-bromophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The canonical SMILES for (7S)-7-(3-bromophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is CC(C)c1ccc(C2=C[C@@H](c3cccc(Br)c3)n3ncnc3N2)cc1.

What is the InChIKey of (7S)-7-(3-bromophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The InChIKey is HGDQTPRNYVLGFG-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19BrN4/c1-13(2)14-6-8-15(9-7-14)18-11-19(16-4-3-5-17(21)10-16)25-20(24-18)22-12-23-25/h3-13,19H,1-2H3,(H,22,23,24)/t19-/m0/s1.

What are the key properties of (7S)-7-(3-bromophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

(7S)-7-(3-bromophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 395.30 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(3-bromophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136824944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).