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

C22H22N6OS — CID 50823365

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

1-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 50823365) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 1-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-(3-methylphenyl)urea
• PubChem CID: 50823365
• Molecular Formula: C22H22N6OS
• Molecular Weight: 418.53 g/mol
• Exact Mass: 418.16
• IUPAC Name: 1-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-(3-methylphenyl)urea
• SMILES: CCc1c(C)nc2ncnn2c1Sc1ccc(NC(=O)Nc2cccc(C)c2)cc1
• InChI: InChI=1S/C22H22N6OS/c1-4-19-15(3)25-21-23-13-24-28(21)20(19)30-18-10-8-16(9-11-18)26-22(29)27-17-7-5-6-14(2)12-17/h5-13H,4H2,1-3H3,(H2,26,27,29)
• InChIKey: NPHOAQFGLLQCNX-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.53
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-(3-methylphenyl)urea (CID 50823365) is 1-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-(3-methylphenyl)urea.

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

The canonical SMILES for 1-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-(3-methylphenyl)urea is CCc1c(C)nc2ncnn2c1Sc1ccc(NC(=O)Nc2cccc(C)c2)cc1.

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

The InChIKey is NPHOAQFGLLQCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-4-19-15(3)25-21-23-13-24-28(21)20(19)30-18-10-8-16(9-11-18)26-22(29)27-17-7-5-6-14(2)12-17/h5-13H,4H2,1-3H3,(H2,26,27,29).

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

1-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 418.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 50823365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).