6-(2,4-dimethylphenyl)-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine

C22H18F3N5O2 — CID 91889455

IUPAC6-(2,4-dimethylphenyl)-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCc1ccc(C2Cn3nnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)c3CO2)c(C)c1
InChIInChI=1S/C22H18F3N5O2/c1-12-3-8-16(13(2)9-12)18-10-30-17(11-31-18)19(27-29-30)21-26-20(28-32-21)14-4-6-15(7-5-14)22(23,24)25/h3-9,18H,10-11H2,1-2H3
InChIKeyCMLWARIVHDFUPI-UHFFFAOYSA-N
MW441.41 g/mol
LogP4.90
Rot. Bonds3

About 6-(2,4-dimethylphenyl)-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine

6-(2,4-dimethylphenyl)-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 91889455) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is 6-(2,4-dimethylphenyl)-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name6-(2,4-dimethylphenyl)-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID91889455
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Name6-(2,4-dimethylphenyl)-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCc1ccc(C2Cn3nnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)c3CO2)c(C)c1
InChIInChI=1S/C22H18F3N5O2/c1-12-3-8-16(13(2)9-12)18-10-30-17(11-31-18)19(27-29-30)21-26-20(28-32-21)14-4-6-15(7-5-14)22(23,24)25/h3-9,18H,10-11H2,1-2H3
InChIKeyCMLWARIVHDFUPI-UHFFFAOYSA-N
XLogP4.90
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(2,4-dimethylphenyl)-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylphenyl)-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of 6-(2,4-dimethylphenyl)-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 91889455) is 6-(2,4-dimethylphenyl)-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 6-(2,4-dimethylphenyl)-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 6-(2,4-dimethylphenyl)-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is Cc1ccc(C2Cn3nnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)c3CO2)c(C)c1.
What is the InChIKey of 6-(2,4-dimethylphenyl)-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is CMLWARIVHDFUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c1-12-3-8-16(13(2)9-12)18-10-30-17(11-31-18)19(27-29-30)21-26-20(28-32-21)14-4-6-15(7-5-14)22(23,24)25/h3-9,18H,10-11H2,1-2H3.
What are the key properties of 6-(2,4-dimethylphenyl)-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
6-(2,4-dimethylphenyl)-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 441.41 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylphenyl)-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 91889455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).