5-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C16H15BrF3N5S — CID 110245286

About 5-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

5-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 110245286) has the molecular formula C16H15BrF3N5S and a molecular weight of 446.30 g/mol. Its IUPAC name is 5-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 5-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 110245286
• Molecular Formula: C16H15BrF3N5S
• Molecular Weight: 446.30 g/mol
• Exact Mass: 445.02
• IUPAC Name: 5-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: FC(F)(F)c1cc(C2CCCN(Cc3cc(Br)cs3)C2)nc2ncnn12
• InChI: InChI=1S/C16H15BrF3N5S/c17-11-4-12(26-8-11)7-24-3-1-2-10(6-24)13-5-14(16(18,19)20)25-15(23-13)21-9-22-25/h4-5,8-10H,1-3,6-7H2
• InChIKey: LPYBJXHHRQIYQS-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 46.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.30
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?

The IUPAC name of 5-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 110245286) is 5-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

What is the SMILES notation for 5-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?

The canonical SMILES for 5-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is FC(F)(F)c1cc(C2CCCN(Cc3cc(Br)cs3)C2)nc2ncnn12.

What is the InChIKey of 5-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?

The InChIKey is LPYBJXHHRQIYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N5S/c17-11-4-12(26-8-11)7-24-3-1-2-10(6-24)13-5-14(16(18,19)20)25-15(23-13)21-9-22-25/h4-5,8-10H,1-3,6-7H2.

What are the key properties of 5-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?

5-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 446.30 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 110245286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).