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

C22H22F3N5O3 — CID 121078280

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

1-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 121078280) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 1-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 121078280
• Molecular Formula: C22H22F3N5O3
• Molecular Weight: 461.44 g/mol
• Exact Mass: 461.17
• IUPAC Name: 1-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: COc1ccc(-c2nn(CCNC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)n2C2CC2)cc1
• InChI: InChI=1S/C22H22F3N5O3/c1-33-18-9-5-14(6-10-18)19-28-29(21(32)30(19)17-7-8-17)12-11-26-20(31)27-16-4-2-3-15(13-16)22(23,24)25/h2-6,9-10,13,17H,7-8,11-12H2,1H3,(H2,26,27,31)
• InChIKey: OXTNLMZOVCZUSH-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 90.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.44
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 121078280) is 1-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea is COc1ccc(-c2nn(CCNC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)n2C2CC2)cc1.

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

The InChIKey is OXTNLMZOVCZUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-33-18-9-5-14(6-10-18)19-28-29(21(32)30(19)17-7-8-17)12-11-26-20(31)27-16-4-2-3-15(13-16)22(23,24)25/h2-6,9-10,13,17H,7-8,11-12H2,1H3,(H2,26,27,31).

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

1-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 461.44 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 121078280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).