5-(5-bromothiophen-2-yl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C17H15BrN4O2S — CID 4127856

About 5-(5-bromothiophen-2-yl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(5-bromothiophen-2-yl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4127856) has the molecular formula C17H15BrN4O2S and a molecular weight of 419.30 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 5-(5-bromothiophen-2-yl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 4127856
• Molecular Formula: C17H15BrN4O2S
• Molecular Weight: 419.30 g/mol
• Exact Mass: 418.01
• IUPAC Name: 5-(5-bromothiophen-2-yl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: COc1ccc(C2C=C(c3ccc(Br)s3)Nc3ncnn32)c(OC)c1
• InChI: InChI=1S/C17H15BrN4O2S/c1-23-10-3-4-11(14(7-10)24-2)13-8-12(15-5-6-16(18)25-15)21-17-19-9-20-22(13)17/h3-9,13H,1-2H3,(H,19,20,21)
• InChIKey: JUGVINGXGRVRQX-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.30
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The IUPAC name of 5-(5-bromothiophen-2-yl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4127856) is 5-(5-bromothiophen-2-yl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

What is the SMILES notation for 5-(5-bromothiophen-2-yl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The canonical SMILES for 5-(5-bromothiophen-2-yl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(C2C=C(c3ccc(Br)s3)Nc3ncnn32)c(OC)c1.

What is the InChIKey of 5-(5-bromothiophen-2-yl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The InChIKey is JUGVINGXGRVRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O2S/c1-23-10-3-4-11(14(7-10)24-2)13-8-12(15-5-6-16(18)25-15)21-17-19-9-20-22(13)17/h3-9,13H,1-2H3,(H,19,20,21).

What are the key properties of 5-(5-bromothiophen-2-yl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

5-(5-bromothiophen-2-yl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 419.30 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-bromothiophen-2-yl)-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4127856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).