1-(4-bromo-3-methylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea

C22H21BrN6OS — CID 46380108

About 1-(4-bromo-3-methylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea

1-(4-bromo-3-methylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea (PubChem CID 46380108) has the molecular formula C22H21BrN6OS and a molecular weight of 497.42 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-bromo-3-methylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea
• PubChem CID: 46380108
• Molecular Formula: C22H21BrN6OS
• Molecular Weight: 497.42 g/mol
• Exact Mass: 496.07
• IUPAC Name: 1-(4-bromo-3-methylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea
• SMILES: CCc1c(C)nc2ncnn2c1Sc1ccc(NC(=O)Nc2ccc(Br)c(C)c2)cc1
• InChI: InChI=1S/C22H21BrN6OS/c1-4-18-14(3)26-21-24-12-25-29(21)20(18)31-17-8-5-15(6-9-17)27-22(30)28-16-7-10-19(23)13(2)11-16/h5-12H,4H2,1-3H3,(H2,27,28,30)
• InChIKey: QUQLBRGUUJLPBR-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.42
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea?

The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea (CID 46380108) is 1-(4-bromo-3-methylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea.

What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea?

The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea is CCc1c(C)nc2ncnn2c1Sc1ccc(NC(=O)Nc2ccc(Br)c(C)c2)cc1.

What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea?

The InChIKey is QUQLBRGUUJLPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6OS/c1-4-18-14(3)26-21-24-12-25-29(21)20(18)31-17-8-5-15(6-9-17)27-22(30)28-16-7-10-19(23)13(2)11-16/h5-12H,4H2,1-3H3,(H2,27,28,30).

What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea?

1-(4-bromo-3-methylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea has a molecular weight of 497.42 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-3-methylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea is sourced from PubChem (CID 46380108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).