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

C22H21ClN6OS — CID 50823258

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

1-(3-chloro-4-methylphenyl)-3-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea (PubChem CID 50823258) has the molecular formula C22H21ClN6OS and a molecular weight of 452.97 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methylphenyl)-3-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea
• PubChem CID: 50823258
• Molecular Formula: C22H21ClN6OS
• Molecular Weight: 452.97 g/mol
• Exact Mass: 452.12
• IUPAC Name: 1-(3-chloro-4-methylphenyl)-3-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea
• SMILES: CCc1cc(Sc2ccc(NC(=O)Nc3ccc(C)c(Cl)c3)cc2)n2nc(C)nc2n1
• InChI: InChI=1S/C22H21ClN6OS/c1-4-15-12-20(29-21(25-15)24-14(3)28-29)31-18-9-7-16(8-10-18)26-22(30)27-17-6-5-13(2)19(23)11-17/h5-12H,4H2,1-3H3,(H2,26,27,30)
• InChIKey: VZSLRJASOFHNJZ-UHFFFAOYSA-N
• XLogP: 5.75
• 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	452.97
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea (CID 50823258) is 1-(3-chloro-4-methylphenyl)-3-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea.

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

The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea is CCc1cc(Sc2ccc(NC(=O)Nc3ccc(C)c(Cl)c3)cc2)n2nc(C)nc2n1.

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

The InChIKey is VZSLRJASOFHNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6OS/c1-4-15-12-20(29-21(25-15)24-14(3)28-29)31-18-9-7-16(8-10-18)26-22(30)27-17-6-5-13(2)19(23)11-17/h5-12H,4H2,1-3H3,(H2,26,27,30).

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

1-(3-chloro-4-methylphenyl)-3-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea has a molecular weight of 452.97 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methylphenyl)-3-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea is sourced from PubChem (CID 50823258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).