(5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C17H13Br2FN4 — CID 136667515

About (5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136667515) has the molecular formula C17H13Br2FN4 and a molecular weight of 452.13 g/mol. Its IUPAC name is (5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: (5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 136667515
• Molecular Formula: C17H13Br2FN4
• Molecular Weight: 452.13 g/mol
• Exact Mass: 449.95
• IUPAC Name: (5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: Fc1ccc(Br)cc1[C@H]1C[C@@H](c2ccc(Br)cc2)Nc2ncnn21
• InChI: InChI=1S/C17H13Br2FN4/c18-11-3-1-10(2-4-11)15-8-16(24-17(23-15)21-9-22-24)13-7-12(19)5-6-14(13)20/h1-7,9,15-16H,8H2,(H,21,22,23)/t15-,16+/m0/s1
• InChIKey: YLPXRUJJVOZDEP-JKSUJKDBSA-N
• XLogP: 5.09
• TPSA: 42.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.13
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136667515) is (5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

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

The canonical SMILES for (5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1ccc(Br)cc1[C@H]1C[C@@H](c2ccc(Br)cc2)Nc2ncnn21.

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

The InChIKey is YLPXRUJJVOZDEP-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H13Br2FN4/c18-11-3-1-10(2-4-11)15-8-16(24-17(23-15)21-9-22-24)13-7-12(19)5-6-14(13)20/h1-7,9,15-16H,8H2,(H,21,22,23)/t15-,16+/m0/s1.

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

(5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 452.13 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136667515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).