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

C21H16ClF3N4O2 — CID 58243697

IUPAC5-[5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole
SMILESC[C@H](Oc1ccc(Cl)cc1-c1ccno1)c1nnc(-c2ccccc2C(F)(F)F)n1C
InChIInChI=1S/C21H16ClF3N4O2/c1-12(30-17-8-7-13(22)11-15(17)18-9-10-26-31-18)19-27-28-20(29(19)2)14-5-3-4-6-16(14)21(23,24)25/h3-12H,1-2H3/t12-/m0/s1
InChIKeyWJCJRIXAPISCLF-LBPRGKRZSA-N
MW448.83 g/mol
LogP5.95
Rot. Bonds5

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

5-[5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole (PubChem CID 58243697) has the molecular formula C21H16ClF3N4O2 and a molecular weight of 448.83 g/mol. Its IUPAC name is 5-[5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole
PubChem CID58243697
Molecular FormulaC21H16ClF3N4O2
Molecular Weight448.83 g/mol
Exact Mass448.09
IUPAC Name5-[5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole
SMILESC[C@H](Oc1ccc(Cl)cc1-c1ccno1)c1nnc(-c2ccccc2C(F)(F)F)n1C
InChIInChI=1S/C21H16ClF3N4O2/c1-12(30-17-8-7-13(22)11-15(17)18-9-10-26-31-18)19-27-28-20(29(19)2)14-5-3-4-6-16(14)21(23,24)25/h3-12H,1-2H3/t12-/m0/s1
InChIKeyWJCJRIXAPISCLF-LBPRGKRZSA-N
XLogP5.95
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.83
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-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-[5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole (CID 58243697) is 5-[5-chloro-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-[5-chloro-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-[5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole is C[C@H](Oc1ccc(Cl)cc1-c1ccno1)c1nnc(-c2ccccc2C(F)(F)F)n1C.
What is the InChIKey of 5-[5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole?
The InChIKey is WJCJRIXAPISCLF-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H16ClF3N4O2/c1-12(30-17-8-7-13(22)11-15(17)18-9-10-26-31-18)19-27-28-20(29(19)2)14-5-3-4-6-16(14)21(23,24)25/h3-12H,1-2H3/t12-/m0/s1.
What are the key properties of 5-[5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole?
5-[5-chloro-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 448.83 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-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 58243697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).