3-(3-fluoro-4-methylphenyl)-5-[1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

C18H13F4N5OS — CID 46603341

IUPAC3-(3-fluoro-4-methylphenyl)-5-[1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C(C)Sc3nnc4ccc(C(F)(F)F)cn34)n2)cc1F
InChIInChI=1S/C18H13F4N5OS/c1-9-3-4-11(7-13(9)19)15-23-16(28-26-15)10(2)29-17-25-24-14-6-5-12(8-27(14)17)18(20,21)22/h3-8,10H,1-2H3
InChIKeyCGAQKQADRWSBFV-UHFFFAOYSA-N
MW423.40 g/mol
LogP5.10
Rot. Bonds4

About 3-(3-fluoro-4-methylphenyl)-5-[1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

3-(3-fluoro-4-methylphenyl)-5-[1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (PubChem CID 46603341) has the molecular formula C18H13F4N5OS and a molecular weight of 423.40 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-5-[1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-5-[1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
PubChem CID46603341
Molecular FormulaC18H13F4N5OS
Molecular Weight423.40 g/mol
Exact Mass423.08
IUPAC Name3-(3-fluoro-4-methylphenyl)-5-[1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C(C)Sc3nnc4ccc(C(F)(F)F)cn34)n2)cc1F
InChIInChI=1S/C18H13F4N5OS/c1-9-3-4-11(7-13(9)19)15-23-16(28-26-15)10(2)29-17-25-24-14-6-5-12(8-27(14)17)18(20,21)22/h3-8,10H,1-2H3
InChIKeyCGAQKQADRWSBFV-UHFFFAOYSA-N
XLogP5.10
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.40
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(3-fluoro-4-methylphenyl)-5-[1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(3-fluoro-4-methylphenyl)-5-[1-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethyl]-1,2,4-oxadiazole
CID 46516626
5-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 41014241
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 71756178
2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 46516289
5-[1-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 17418061
5-[(1S)-1-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 41044884
(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899352
(2S)-3-[(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylpropane-1,2-diol
CID 97221137
5-[1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 134035806
2-(2-ethoxyphenyl)-5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-oxadiazole
CID 46517080
N-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-propylpyrazol-4-amine
CID 139004142
5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46517113

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (CID 46603341) is 3-(3-fluoro-4-methylphenyl)-5-[1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-5-[1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-5-[1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(C(C)Sc3nnc4ccc(C(F)(F)F)cn34)n2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-5-[1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The InChIKey is CGAQKQADRWSBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N5OS/c1-9-3-4-11(7-13(9)19)15-23-16(28-26-15)10(2)29-17-25-24-14-6-5-12(8-27(14)17)18(20,21)22/h3-8,10H,1-2H3.
What are the key properties of 3-(3-fluoro-4-methylphenyl)-5-[1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
3-(3-fluoro-4-methylphenyl)-5-[1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 423.40 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-5-[1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46603341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).