5-[2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole

C21H17F3N4O2 — CID 58244056

IUPAC5-[2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole
SMILESC[C@H](Oc1ccccc1-c1ccno1)c1nnc(-c2ccccc2C(F)(F)F)n1C
InChIInChI=1S/C21H17F3N4O2/c1-13(29-17-10-6-4-8-15(17)18-11-12-25-30-18)19-26-27-20(28(19)2)14-7-3-5-9-16(14)21(22,23)24/h3-13H,1-2H3/t13-/m0/s1
InChIKeyAVOYKUXPPCJQRO-ZDUSSCGKSA-N
MW414.39 g/mol
LogP5.30
Rot. Bonds5

About 5-[2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole

5-[2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole (PubChem CID 58244056) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole
PubChem CID58244056
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name5-[2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole
SMILESC[C@H](Oc1ccccc1-c1ccno1)c1nnc(-c2ccccc2C(F)(F)F)n1C
InChIInChI=1S/C21H17F3N4O2/c1-13(29-17-10-6-4-8-15(17)18-11-12-25-30-18)19-26-27-20(28(19)2)14-7-3-5-9-16(14)21(22,23)24/h3-13H,1-2H3/t13-/m0/s1
InChIKeyAVOYKUXPPCJQRO-ZDUSSCGKSA-N
XLogP5.30
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.39
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole?
The IUPAC name of 5-[2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole (CID 58244056) is 5-[2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole.
What is the SMILES notation for 5-[2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole?
The canonical SMILES for 5-[2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole is C[C@H](Oc1ccccc1-c1ccno1)c1nnc(-c2ccccc2C(F)(F)F)n1C.
What is the InChIKey of 5-[2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole?
The InChIKey is AVOYKUXPPCJQRO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c1-13(29-17-10-6-4-8-15(17)18-11-12-25-30-18)19-26-27-20(28(19)2)14-7-3-5-9-16(14)21(22,23)24/h3-13H,1-2H3/t13-/m0/s1.
What are the key properties of 5-[2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole?
5-[2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole has a molecular weight of 414.39 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole is sourced from PubChem (CID 58244056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).