| CAS Number | 1192944-73-2 |
| Catalog Number | AG000IIZ(AGN-PC-0WGGPM) |
| Chemical Name | Urea, N-[4-[5-(3-fluorophenyl)-3-[(4-fluorophenyl)methoxy]-1H-1,2,4-triazol-1-yl]phenyl]-N'-(3-methoxyphenyl)- |
| IUPAC Name | 1-[4-[5-(3-fluorophenyl)-3-[(4-fluorophenyl)methoxy]-1,2,4-triazol-1-yl]phenyl]-3-(3-methoxyphenyl)urea |
| InChI | InChI=1S/C29H23F2N5O3/c1-38-26-7-3-6-24(17-26)33-28(37)32-23-12-14-25(15-13-23)36-27(20-4-2-5-22(31)16-20)34-29(35-36)39-18-19-8-10-21(30)11-9-19/h2-17H,18H2,1H3,(H2,32,33,37) |
| InChI Key | ZIRIGRBVGZQBSS-UHFFFAOYSA-N |
| MDL Number | MFCD19782330 |
| Molecular Formula | C29H23F2N5O3 |
| Molecular Weight | 527.5214 |
| SMILES | O=C(NC2=CC=CC(OC)=C2)NC1=CC=C(N3N=C(OCC5=CC=C(F)C=C5)N=C3C4=CC=CC(F)=C4)C=C1 |
| Synonyms | 1-(4-{3-[(4-fluorobenzyl)oxy]-5-(3-fluorophenyl)-1h-1,2,4-triazol-1-yl}phenyl)-3-(3-methoxyphenyl)urea,
1192944-73-2,
A1-01961,
1-(4-(3-((4-Fluorobenzyl)oxy)-5-(3-fluorophenyl)-1H-1,2,4-triazol-1-yl)phenyl)-3-(3-methoxyphenyl)urea,
AKOS030525252,
ZINC211336640,
Urea, N-[4-[5-(3-fluorophenyl)-3-[(4-fluorophenyl)methoxy]-1H-1,2,4-triazol-1-yl]phenyl]-N'-(3-methoxyphenyl)-,
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| Complexity | 765 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 527.177g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 527.532g/mol |
| Monoisotopic Mass | 527.177g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 90.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.9 |
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Certificate of Analysis
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