1-(4-bromo-2-fluorophenyl)-3-[4-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea

C20H16BrFN6OS — CID 50823289

About 1-(4-bromo-2-fluorophenyl)-3-[4-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea

1-(4-bromo-2-fluorophenyl)-3-[4-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea (PubChem CID 50823289) has the molecular formula C20H16BrFN6OS and a molecular weight of 487.36 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[4-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-bromo-2-fluorophenyl)-3-[4-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea
• PubChem CID: 50823289
• Molecular Formula: C20H16BrFN6OS
• Molecular Weight: 487.36 g/mol
• Exact Mass: 486.03
• IUPAC Name: 1-(4-bromo-2-fluorophenyl)-3-[4-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea
• SMILES: CCc1cc(Sc2ccc(NC(=O)Nc3ccc(Br)cc3F)cc2)n2ncnc2n1
• InChI: InChI=1S/C20H16BrFN6OS/c1-2-13-10-18(28-19(25-13)23-11-24-28)30-15-6-4-14(5-7-15)26-20(29)27-17-8-3-12(21)9-16(17)22/h3-11H,2H2,1H3,(H2,26,27,29)
• InChIKey: LMTSTQQFROYQJX-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.36
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[4-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea?

The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[4-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea (CID 50823289) is 1-(4-bromo-2-fluorophenyl)-3-[4-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea.

What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[4-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea?

The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[4-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea is CCc1cc(Sc2ccc(NC(=O)Nc3ccc(Br)cc3F)cc2)n2ncnc2n1.

What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[4-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea?

The InChIKey is LMTSTQQFROYQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN6OS/c1-2-13-10-18(28-19(25-13)23-11-24-28)30-15-6-4-14(5-7-15)26-20(29)27-17-8-3-12(21)9-16(17)22/h3-11H,2H2,1H3,(H2,26,27,29).

What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[4-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea?

1-(4-bromo-2-fluorophenyl)-3-[4-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea has a molecular weight of 487.36 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-2-fluorophenyl)-3-[4-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea is sourced from PubChem (CID 50823289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).