1-(3-chloro-4-fluorophenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea

C22H20ClFN6O2S — CID 46269178

About 1-(3-chloro-4-fluorophenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea

1-(3-chloro-4-fluorophenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea (PubChem CID 46269178) has the molecular formula C22H20ClFN6O2S and a molecular weight of 486.96 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-fluorophenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea
• PubChem CID: 46269178
• Molecular Formula: C22H20ClFN6O2S
• Molecular Weight: 486.96 g/mol
• Exact Mass: 486.10
• IUPAC Name: 1-(3-chloro-4-fluorophenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea
• SMILES: CC(C)n1cnc2nc(CSc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)cc(=O)n21
• InChI: InChI=1S/C22H20ClFN6O2S/c1-13(2)29-12-25-21-26-16(10-20(31)30(21)29)11-33-17-6-3-14(4-7-17)27-22(32)28-15-5-8-19(24)18(23)9-15/h3-10,12-13H,11H2,1-2H3,(H2,27,28,32)
• InChIKey: DERVTXWQMFSOKY-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 93.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.96
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea?

The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea (CID 46269178) is 1-(3-chloro-4-fluorophenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea.

What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea?

The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea is CC(C)n1cnc2nc(CSc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)cc(=O)n21.

What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea?

The InChIKey is DERVTXWQMFSOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O2S/c1-13(2)29-12-25-21-26-16(10-20(31)30(21)29)11-33-17-6-3-14(4-7-17)27-22(32)28-15-5-8-19(24)18(23)9-15/h3-10,12-13H,11H2,1-2H3,(H2,27,28,32).

What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea?

1-(3-chloro-4-fluorophenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea has a molecular weight of 486.96 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-fluorophenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea is sourced from PubChem (CID 46269178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).