1-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3-(4-methylphenyl)urea

C22H22F3N5O2 — CID 121078218

About 1-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3-(4-methylphenyl)urea

1-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3-(4-methylphenyl)urea (PubChem CID 121078218) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 1-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3-(4-methylphenyl)urea
• PubChem CID: 121078218
• Molecular Formula: C22H22F3N5O2
• Molecular Weight: 445.45 g/mol
• Exact Mass: 445.17
• IUPAC Name: 1-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3-(4-methylphenyl)urea
• SMILES: Cc1ccc(NC(=O)NCCn2nc(-c3cccc(C(F)(F)F)c3)n(C3CC3)c2=O)cc1
• InChI: InChI=1S/C22H22F3N5O2/c1-14-5-7-17(8-6-14)27-20(31)26-11-12-29-21(32)30(18-9-10-18)19(28-29)15-3-2-4-16(13-15)22(23,24)25/h2-8,13,18H,9-12H2,1H3,(H2,26,27,31)
• InChIKey: CKKFTIUNJIHSPL-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 80.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.45
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3-(4-methylphenyl)urea?

The IUPAC name of 1-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3-(4-methylphenyl)urea (CID 121078218) is 1-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3-(4-methylphenyl)urea.

What is the SMILES notation for 1-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3-(4-methylphenyl)urea?

The canonical SMILES for 1-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NCCn2nc(-c3cccc(C(F)(F)F)c3)n(C3CC3)c2=O)cc1.

What is the InChIKey of 1-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3-(4-methylphenyl)urea?

The InChIKey is CKKFTIUNJIHSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-14-5-7-17(8-6-14)27-20(31)26-11-12-29-21(32)30(18-9-10-18)19(28-29)15-3-2-4-16(13-15)22(23,24)25/h2-8,13,18H,9-12H2,1H3,(H2,26,27,31).

What are the key properties of 1-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3-(4-methylphenyl)urea?

1-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3-(4-methylphenyl)urea has a molecular weight of 445.45 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 121078218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).