3-(3-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole

C18H13F3N6O2S — CID 39534269

IUPAC3-(3-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(CSc3nnnn3-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C18H13F3N6O2S/c1-11-3-2-4-12(9-11)16-22-15(29-24-16)10-30-17-23-25-26-27(17)13-5-7-14(8-6-13)28-18(19,20)21/h2-9H,10H2,1H3
InChIKeyYFOPPVWLBLMJJU-UHFFFAOYSA-N
MW434.40 g/mol
LogP4.21
Rot. Bonds6

About 3-(3-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole

3-(3-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 39534269) has the molecular formula C18H13F3N6O2S and a molecular weight of 434.40 g/mol. Its IUPAC name is 3-(3-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID39534269
Molecular FormulaC18H13F3N6O2S
Molecular Weight434.40 g/mol
Exact Mass434.08
IUPAC Name3-(3-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(CSc3nnnn3-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C18H13F3N6O2S/c1-11-3-2-4-12(9-11)16-22-15(29-24-16)10-30-17-23-25-26-27(17)13-5-7-14(8-6-13)28-18(19,20)21/h2-9H,10H2,1H3
InChIKeyYFOPPVWLBLMJJU-UHFFFAOYSA-N
XLogP4.21
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(2-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 30160580
3-(2-ethoxyphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24598010
5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 16539049
3-(4-methylphenyl)-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 1225794
5-phenyl-3-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 78827203
3-(2-methylphenyl)-5-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 29461012
3-(3-chlorophenyl)-5-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 9399417
3-(2-methylphenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 9407687
2-(4-chlorophenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 26650744
1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazole
CID 52561620
5-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 8798469
5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46691044

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 39534269) is 3-(3-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole is Cc1cccc(-c2noc(CSc3nnnn3-c3ccc(OC(F)(F)F)cc3)n2)c1.
What is the InChIKey of 3-(3-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is YFOPPVWLBLMJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O2S/c1-11-3-2-4-12(9-11)16-22-15(29-24-16)10-30-17-23-25-26-27(17)13-5-7-14(8-6-13)28-18(19,20)21/h2-9H,10H2,1H3.
What are the key properties of 3-(3-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-(3-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 434.40 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 39534269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).