5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole

C19H16FN5OS — CID 40658908

IUPAC5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-n2cnnc2SCc2nc(-c3ccc(F)cc3)no2)c(C)c1
InChIInChI=1S/C19H16FN5OS/c1-12-3-8-16(13(2)9-12)25-11-21-23-19(25)27-10-17-22-18(24-26-17)14-4-6-15(20)7-5-14/h3-9,11H,10H2,1-2H3
InChIKeyHEPMDAGPECZLGR-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.37
Rot. Bonds5

About 5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole

5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 40658908) has the molecular formula C19H16FN5OS and a molecular weight of 381.44 g/mol. Its IUPAC name is 5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID40658908
Molecular FormulaC19H16FN5OS
Molecular Weight381.44 g/mol
Exact Mass381.11
IUPAC Name5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-n2cnnc2SCc2nc(-c3ccc(F)cc3)no2)c(C)c1
InChIInChI=1S/C19H16FN5OS/c1-12-3-8-16(13(2)9-12)25-11-21-23-19(25)27-10-17-22-18(24-26-17)14-4-6-15(20)7-5-14/h3-9,11H,10H2,1-2H3
InChIKeyHEPMDAGPECZLGR-UHFFFAOYSA-N
XLogP4.37
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 40583945
5-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 18291133
4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole
CID 78765150
4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 18146446
4-(2,4-dimethylphenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole
CID 18146636
4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 17437950
3-(4-fluorophenyl)-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 40658855
5-(2-chlorophenyl)-3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24661642
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 40583459
3-(3-fluoro-4-methylphenyl)-5-[3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole
CID 55529469
5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33294405
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
CID 8523070

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (CID 40658908) is 5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is Cc1ccc(-n2cnnc2SCc2nc(-c3ccc(F)cc3)no2)c(C)c1.
What is the InChIKey of 5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is HEPMDAGPECZLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5OS/c1-12-3-8-16(13(2)9-12)25-11-21-23-19(25)27-10-17-22-18(24-26-17)14-4-6-15(20)7-5-14/h3-9,11H,10H2,1-2H3.
What are the key properties of 5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 381.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 40658908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).