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

C20H17FN6OS — CID 46380066

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

1-(3-fluoro-4-methylphenyl)-3-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea (PubChem CID 46380066) has the molecular formula C20H17FN6OS and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-fluoro-4-methylphenyl)-3-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea
• PubChem CID: 46380066
• Molecular Formula: C20H17FN6OS
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.12
• IUPAC Name: 1-(3-fluoro-4-methylphenyl)-3-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea
• SMILES: Cc1cc(Sc2ccc(NC(=O)Nc3ccc(C)c(F)c3)cc2)n2ncnc2n1
• InChI: InChI=1S/C20H17FN6OS/c1-12-3-4-15(10-17(12)21)26-20(28)25-14-5-7-16(8-6-14)29-18-9-13(2)24-19-22-11-23-27(18)19/h3-11H,1-2H3,(H2,25,26,28)
• InChIKey: UGBZZODHFRUOPH-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea (CID 46380066) is 1-(3-fluoro-4-methylphenyl)-3-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea.

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

The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea is Cc1cc(Sc2ccc(NC(=O)Nc3ccc(C)c(F)c3)cc2)n2ncnc2n1.

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

The InChIKey is UGBZZODHFRUOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6OS/c1-12-3-4-15(10-17(12)21)26-20(28)25-14-5-7-16(8-6-14)29-18-9-13(2)24-19-22-11-23-27(18)19/h3-11H,1-2H3,(H2,25,26,28).

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

1-(3-fluoro-4-methylphenyl)-3-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea has a molecular weight of 408.46 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluoro-4-methylphenyl)-3-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea is sourced from PubChem (CID 46380066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).