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

C22H19F3N6OS — CID 46380147

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

1-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 46380147) has the molecular formula C22H19F3N6OS and a molecular weight of 472.50 g/mol. Its IUPAC name is 1-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 46380147
• Molecular Formula: C22H19F3N6OS
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.13
• IUPAC Name: 1-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: CCc1cc(Sc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)n2nc(C)nc2n1
• InChI: InChI=1S/C22H19F3N6OS/c1-3-14-12-19(31-20(27-14)26-13(2)30-31)33-16-10-8-15(9-11-16)28-21(32)29-18-7-5-4-6-17(18)22(23,24)25/h4-12H,3H2,1-2H3,(H2,28,29,32)
• InChIKey: MRXZNDBGKWWSDT-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 46380147) is 1-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is CCc1cc(Sc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)n2nc(C)nc2n1.

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

The InChIKey is MRXZNDBGKWWSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6OS/c1-3-14-12-19(31-20(27-14)26-13(2)30-31)33-16-10-8-15(9-11-16)28-21(32)29-18-7-5-4-6-17(18)22(23,24)25/h4-12H,3H2,1-2H3,(H2,28,29,32).

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

1-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 472.50 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 46380147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).