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

C21H19FN6OS — CID 50823221

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

1-(3-fluorophenyl)-3-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea (PubChem CID 50823221) has the molecular formula C21H19FN6OS and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-fluorophenyl)-3-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea
• PubChem CID: 50823221
• Molecular Formula: C21H19FN6OS
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.13
• IUPAC Name: 1-(3-fluorophenyl)-3-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea
• SMILES: CCCc1cc(Sc2ccc(NC(=O)Nc3cccc(F)c3)cc2)n2ncnc2n1
• InChI: InChI=1S/C21H19FN6OS/c1-2-4-16-12-19(28-20(25-16)23-13-24-28)30-18-9-7-15(8-10-18)26-21(29)27-17-6-3-5-14(22)11-17/h3,5-13H,2,4H2,1H3,(H2,26,27,29)
• InChIKey: AETHLSBJBPEQQA-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(3-fluorophenyl)-3-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea (CID 50823221) is 1-(3-fluorophenyl)-3-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea.

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

The canonical SMILES for 1-(3-fluorophenyl)-3-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea is CCCc1cc(Sc2ccc(NC(=O)Nc3cccc(F)c3)cc2)n2ncnc2n1.

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

The InChIKey is AETHLSBJBPEQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6OS/c1-2-4-16-12-19(28-20(25-16)23-13-24-28)30-18-9-7-15(8-10-18)26-21(29)27-17-6-3-5-14(22)11-17/h3,5-13H,2,4H2,1H3,(H2,26,27,29).

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

1-(3-fluorophenyl)-3-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea has a molecular weight of 422.49 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluorophenyl)-3-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea is sourced from PubChem (CID 50823221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).