4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole

C25H18F3N5O4S — CID 11214858

IUPAC4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole
SMILESO=S(c1ccc(/C=C/c2nc(COc3ccc(-c4nc(Cn5ccnn5)co4)cc3)co2)cc1)C(F)(F)F
InChIInChI=1S/C25H18F3N5O4S/c26-25(27,28)38(34)22-8-1-17(2-9-22)3-10-23-30-20(16-36-23)15-35-21-6-4-18(5-7-21)24-31-19(14-37-24)13-33-12-11-29-32-33/h1-12,14,16H,13,15H2/b10-3+
InChIKeyYDAXWVKDVRPRFS-XCVCLJGOSA-N
MW541.51 g/mol
LogP5.35
Rot. Bonds9

About 4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole

4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole (PubChem CID 11214858) has the molecular formula C25H18F3N5O4S and a molecular weight of 541.51 g/mol. Its IUPAC name is 4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole
PubChem CID11214858
Molecular FormulaC25H18F3N5O4S
Molecular Weight541.51 g/mol
Exact Mass541.10
IUPAC Name4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole
SMILESO=S(c1ccc(/C=C/c2nc(COc3ccc(-c4nc(Cn5ccnn5)co4)cc3)co2)cc1)C(F)(F)F
InChIInChI=1S/C25H18F3N5O4S/c26-25(27,28)38(34)22-8-1-17(2-9-22)3-10-23-30-20(16-36-23)15-35-21-6-4-18(5-7-21)24-31-19(14-37-24)13-33-12-11-29-32-33/h1-12,14,16H,13,15H2/b10-3+
InChIKeyYDAXWVKDVRPRFS-XCVCLJGOSA-N
XLogP5.35
TPSA109.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.51
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole?
The IUPAC name of 4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole (CID 11214858) is 4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole.
What is the SMILES notation for 4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole?
The canonical SMILES for 4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole is O=S(c1ccc(/C=C/c2nc(COc3ccc(-c4nc(Cn5ccnn5)co4)cc3)co2)cc1)C(F)(F)F.
What is the InChIKey of 4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole?
The InChIKey is YDAXWVKDVRPRFS-XCVCLJGOSA-N. The full InChI is InChI=1S/C25H18F3N5O4S/c26-25(27,28)38(34)22-8-1-17(2-9-22)3-10-23-30-20(16-36-23)15-35-21-6-4-18(5-7-21)24-31-19(14-37-24)13-33-12-11-29-32-33/h1-12,14,16H,13,15H2/b10-3+.
What are the key properties of 4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole?
4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole has a molecular weight of 541.51 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole is sourced from PubChem (CID 11214858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).