4-[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylbutan-2-ol

C25H27F2N5O4 — CID 158174121

IUPAC4-[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylbutan-2-ol
SMILESCc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1cccc(OCCC(C)(C)O)c1
InChIInChI=1S/C25H27F2N5O4/c1-16-28-22(23-29-21(31-36-23)18-8-10-19(11-9-18)35-25(4,26)27)30-32(16)15-17-6-5-7-20(14-17)34-13-12-24(2,3)33/h5-11,14,33H,12-13,15H2,1-4H3
InChIKeyIRYSATIUSVUYMX-UHFFFAOYSA-N
MW499.52 g/mol
LogP4.88
Rot. Bonds10

About 4-[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylbutan-2-ol

4-[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylbutan-2-ol (PubChem CID 158174121) has the molecular formula C25H27F2N5O4 and a molecular weight of 499.52 g/mol. Its IUPAC name is 4-[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylbutan-2-ol
PubChem CID158174121
Molecular FormulaC25H27F2N5O4
Molecular Weight499.52 g/mol
Exact Mass499.20
IUPAC Name4-[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylbutan-2-ol
SMILESCc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1cccc(OCCC(C)(C)O)c1
InChIInChI=1S/C25H27F2N5O4/c1-16-28-22(23-29-21(31-36-23)18-8-10-19(11-9-18)35-25(4,26)27)30-32(16)15-17-6-5-7-20(14-17)34-13-12-24(2,3)33/h5-11,14,33H,12-13,15H2,1-4H3
InChIKeyIRYSATIUSVUYMX-UHFFFAOYSA-N
XLogP4.88
TPSA108.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylbutan-2-ol with MolForge

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Related Compounds

3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(3-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole
CID 159767943
3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole
CID 118039389
[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]-(3-nitrosoazetidin-1-yl)methanone
CID 135231559
3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole
CID 118039382
N',N'-dimethyl-N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 171926603
N-[3-[[3-[3-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylcyclopropanamine
CID 135231741
N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylpropan-1-amine
CID 135231676
4-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]pyrimidin-2-yl]morpholine
CID 118332728
5-[5-methyl-1-[[3-(3-methylidenepiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 118332745
4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]benzenesulfonamide
CID 73331235
5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazole
CID 90763135
N,N-dimethyl-3-[3-[[5-methyl-3-(3-penta-1,3-dien-2-yl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-1-yl]methyl]phenoxy]propan-1-amine
CID 123871714

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylbutan-2-ol?
The IUPAC name of 4-[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylbutan-2-ol (CID 158174121) is 4-[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylbutan-2-ol?
The canonical SMILES for 4-[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylbutan-2-ol is Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1cccc(OCCC(C)(C)O)c1.
What is the InChIKey of 4-[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylbutan-2-ol?
The InChIKey is IRYSATIUSVUYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O4/c1-16-28-22(23-29-21(31-36-23)18-8-10-19(11-9-18)35-25(4,26)27)30-32(16)15-17-6-5-7-20(14-17)34-13-12-24(2,3)33/h5-11,14,33H,12-13,15H2,1-4H3.
What are the key properties of 4-[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylbutan-2-ol?
4-[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylbutan-2-ol has a molecular weight of 499.52 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylbutan-2-ol is sourced from PubChem (CID 158174121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).