3-(3-fluoro-4-methylphenyl)-5-[3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole

C21H20FN5O2S — CID 55529469

IUPAC3-(3-fluoro-4-methylphenyl)-5-[3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole
SMILESCOc1ccccc1-n1cnnc1SCCCc1nc(-c2ccc(C)c(F)c2)no1
InChIInChI=1S/C21H20FN5O2S/c1-14-9-10-15(12-16(14)22)20-24-19(29-26-20)8-5-11-30-21-25-23-13-27(21)17-6-3-4-7-18(17)28-2/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3
InChIKeyWMNSEHLYZNLGKR-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.50
Rot. Bonds8

About 3-(3-fluoro-4-methylphenyl)-5-[3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole

3-(3-fluoro-4-methylphenyl)-5-[3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole (PubChem CID 55529469) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-5-[3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-5-[3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole
PubChem CID55529469
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC Name3-(3-fluoro-4-methylphenyl)-5-[3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole
SMILESCOc1ccccc1-n1cnnc1SCCCc1nc(-c2ccc(C)c(F)c2)no1
InChIInChI=1S/C21H20FN5O2S/c1-14-9-10-15(12-16(14)22)20-24-19(29-26-20)8-5-11-30-21-25-23-13-27(21)17-6-3-4-7-18(17)28-2/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3
InChIKeyWMNSEHLYZNLGKR-UHFFFAOYSA-N
XLogP4.50
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluoro-4-methylphenyl)-5-[3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4-oxadiazole
CID 55529450
3-(3-fluoro-4-methylphenyl)-5-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole
CID 55529603
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole
CID 40623222
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(2-methoxyphenoxy)phenyl]propanamide
CID 55925263
5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 40658908
3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51223192
4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one
CID 126779987
3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropane-1-sulfonamide
CID 56507226
5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 40583945
3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 71943476
3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 104880887
2-[2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]ethanol
CID 78878303

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole (CID 55529469) is 3-(3-fluoro-4-methylphenyl)-5-[3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-5-[3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-5-[3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole is COc1ccccc1-n1cnnc1SCCCc1nc(-c2ccc(C)c(F)c2)no1.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-5-[3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole?
The InChIKey is WMNSEHLYZNLGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c1-14-9-10-15(12-16(14)22)20-24-19(29-26-20)8-5-11-30-21-25-23-13-27(21)17-6-3-4-7-18(17)28-2/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3.
What are the key properties of 3-(3-fluoro-4-methylphenyl)-5-[3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole?
3-(3-fluoro-4-methylphenyl)-5-[3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole has a molecular weight of 425.49 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-5-[3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole is sourced from PubChem (CID 55529469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).