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

C23H23F2N5O3 — CID 159767943

IUPAC3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(3-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole
SMILESCc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1cccc(OC(C)C)c1
InChIInChI=1S/C23H23F2N5O3/c1-14(2)31-19-7-5-6-16(12-19)13-30-15(3)26-21(28-30)22-27-20(29-33-22)17-8-10-18(11-9-17)32-23(4,24)25/h5-12,14H,13H2,1-4H3
InChIKeyZKCWJWSHUIEXJM-UHFFFAOYSA-N
MW455.47 g/mol
LogP5.13
Rot. Bonds8

About 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

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 (PubChem CID 159767943) has the molecular formula C23H23F2N5O3 and a molecular weight of 455.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(3-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole
PubChem CID159767943
Molecular FormulaC23H23F2N5O3
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(3-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole
SMILESCc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1cccc(OC(C)C)c1
InChIInChI=1S/C23H23F2N5O3/c1-14(2)31-19-7-5-6-16(12-19)13-30-15(3)26-21(28-30)22-27-20(29-33-22)17-8-10-18(11-9-17)32-23(4,24)25/h5-12,14H,13H2,1-4H3
InChIKeyZKCWJWSHUIEXJM-UHFFFAOYSA-N
XLogP5.13
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[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-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole
CID 118039389
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-[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
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
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
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-[(1-methylindazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 73331370
5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazole
CID 90763135

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1cccc(OC(C)C)c1.
What is the InChIKey of 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?
The InChIKey is ZKCWJWSHUIEXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O3/c1-14(2)31-19-7-5-6-16(12-19)13-30-15(3)26-21(28-30)22-27-20(29-33-22)17-8-10-18(11-9-17)32-23(4,24)25/h5-12,14H,13H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 455.47 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159767943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).