3-tert-butyl-5-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

C23H24FN5O2S — CID 46634427

IUPAC3-tert-butyl-5-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCC(Sc1nnc(COc2ccccc2F)n1-c1ccccc1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C23H24FN5O2S/c1-15(20-25-21(28-31-20)23(2,3)4)32-22-27-26-19(29(22)16-10-6-5-7-11-16)14-30-18-13-9-8-12-17(18)24/h5-13,15H,14H2,1-4H3
InChIKeyQVDSHZHHMPYRIB-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.52
Rot. Bonds7

About 3-tert-butyl-5-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

3-tert-butyl-5-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (PubChem CID 46634427) has the molecular formula C23H24FN5O2S and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-tert-butyl-5-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
PubChem CID46634427
Molecular FormulaC23H24FN5O2S
Molecular Weight453.54 g/mol
Exact Mass453.16
IUPAC Name3-tert-butyl-5-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCC(Sc1nnc(COc2ccccc2F)n1-c1ccccc1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C23H24FN5O2S/c1-15(20-25-21(28-31-20)23(2,3)4)32-22-27-26-19(29(22)16-10-6-5-7-11-16)14-30-18-13-9-8-12-17(18)24/h5-13,15H,14H2,1-4H3
InChIKeyQVDSHZHHMPYRIB-UHFFFAOYSA-N
XLogP5.52
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

3-tert-butyl-5-[1-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 42943643
2-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136963340
5-[(1S)-1-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 25337255
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 46825266
1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 4853438
3-cyclopropyl-5-[1-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 55845418
tert-butyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40585740
1-[(2R)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 32994364
3-(naphthalen-1-yloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 3137158
3-tert-butyl-5-[1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 46634386
3-[(2-methylphenoxy)methyl]-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 865814
N-(2-acetylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46674914

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (CID 46634427) is 3-tert-butyl-5-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is CC(Sc1nnc(COc2ccccc2F)n1-c1ccccc1)c1nc(C(C)(C)C)no1.
What is the InChIKey of 3-tert-butyl-5-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The InChIKey is QVDSHZHHMPYRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2S/c1-15(20-25-21(28-31-20)23(2,3)4)32-22-27-26-19(29(22)16-10-6-5-7-11-16)14-30-18-13-9-8-12-17(18)24/h5-13,15H,14H2,1-4H3.
What are the key properties of 3-tert-butyl-5-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 453.54 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46634427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).