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

C19H15FN6OS — CID 46380069

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

1-(2-fluorophenyl)-3-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea (PubChem CID 46380069) has the molecular formula C19H15FN6OS and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-3-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea
• PubChem CID: 46380069
• Molecular Formula: C19H15FN6OS
• Molecular Weight: 394.44 g/mol
• Exact Mass: 394.10
• IUPAC Name: 1-(2-fluorophenyl)-3-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea
• SMILES: Cc1cc(Sc2ccc(NC(=O)Nc3ccccc3F)cc2)n2ncnc2n1
• InChI: InChI=1S/C19H15FN6OS/c1-12-10-17(26-18(23-12)21-11-22-26)28-14-8-6-13(7-9-14)24-19(27)25-16-5-3-2-4-15(16)20/h2-11H,1H3,(H2,24,25,27)
• InChIKey: BNCAGTWVMYICRI-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.44
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(2-fluorophenyl)-3-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea (CID 46380069) is 1-(2-fluorophenyl)-3-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea.

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

The canonical SMILES for 1-(2-fluorophenyl)-3-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea is Cc1cc(Sc2ccc(NC(=O)Nc3ccccc3F)cc2)n2ncnc2n1.

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

The InChIKey is BNCAGTWVMYICRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6OS/c1-12-10-17(26-18(23-12)21-11-22-26)28-14-8-6-13(7-9-14)24-19(27)25-16-5-3-2-4-15(16)20/h2-11H,1H3,(H2,24,25,27).

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

1-(2-fluorophenyl)-3-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea has a molecular weight of 394.44 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-3-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea is sourced from PubChem (CID 46380069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).