benzyl 7-(5-bromofuran-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C25H20BrFN4O3S — CID 135793408

About benzyl 7-(5-bromofuran-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

benzyl 7-(5-bromofuran-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135793408) has the molecular formula C25H20BrFN4O3S and a molecular weight of 555.43 g/mol. Its IUPAC name is benzyl 7-(5-bromofuran-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-(5-bromofuran-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135793408
• Molecular Formula: C25H20BrFN4O3S
• Molecular Weight: 555.43 g/mol
• Exact Mass: 554.04
• IUPAC Name: benzyl 7-(5-bromofuran-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Br)o2)n2nc(SCc3ccccc3F)nc2N1
• InChI: InChI=1S/C25H20BrFN4O3S/c1-15-21(23(32)33-13-16-7-3-2-4-8-16)22(19-11-12-20(26)34-19)31-24(28-15)29-25(30-31)35-14-17-9-5-6-10-18(17)27/h2-12,22H,13-14H2,1H3,(H,28,29,30)
• InChIKey: YHCTYGUFWKRGBF-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.43
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(5-bromofuran-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl 7-(5-bromofuran-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135793408) is benzyl 7-(5-bromofuran-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl 7-(5-bromofuran-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl 7-(5-bromofuran-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Br)o2)n2nc(SCc3ccccc3F)nc2N1.

What is the InChIKey of benzyl 7-(5-bromofuran-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is YHCTYGUFWKRGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrFN4O3S/c1-15-21(23(32)33-13-16-7-3-2-4-8-16)22(19-11-12-20(26)34-19)31-24(28-15)29-25(30-31)35-14-17-9-5-6-10-18(17)27/h2-12,22H,13-14H2,1H3,(H,28,29,30).

What are the key properties of benzyl 7-(5-bromofuran-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

benzyl 7-(5-bromofuran-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 555.43 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-(5-bromofuran-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135793408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).