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

C17H11F3N6O2S — CID 78827203

IUPAC5-phenyl-3-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESFC(F)(F)Oc1ccc(-n2nnnc2SCc2noc(-c3ccccc3)n2)cc1
InChIInChI=1S/C17H11F3N6O2S/c18-17(19,20)27-13-8-6-12(7-9-13)26-16(22-24-25-26)29-10-14-21-15(28-23-14)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyBAUDHMXFWFYCIX-UHFFFAOYSA-N
MW420.38 g/mol
LogP3.90
Rot. Bonds6

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

5-phenyl-3-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 78827203) has the molecular formula C17H11F3N6O2S and a molecular weight of 420.38 g/mol. Its IUPAC name is 5-phenyl-3-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-phenyl-3-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID78827203
Molecular FormulaC17H11F3N6O2S
Molecular Weight420.38 g/mol
Exact Mass420.06
IUPAC Name5-phenyl-3-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESFC(F)(F)Oc1ccc(-n2nnnc2SCc2noc(-c3ccccc3)n2)cc1
InChIInChI=1S/C17H11F3N6O2S/c18-17(19,20)27-13-8-6-12(7-9-13)26-16(22-24-25-26)29-10-14-21-15(28-23-14)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyBAUDHMXFWFYCIX-UHFFFAOYSA-N
XLogP3.90
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazole
CID 52561620
3-(3-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 39534269
3-(2-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 30160580
2-(4-chlorophenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 26650744
3-(2-ethoxyphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24598010
5-cyclopropyl-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 60564102
5-butyl-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 51091376
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylbut-2-enenitrile
CID 135599340
[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]methanol
CID 23205017
1-[2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylethyl]piperidine
CID 8894975
1-(4-chlorophenyl)-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]tetrazole
CID 610229
N-benzyl-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 55845358

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-phenyl-3-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 78827203) is 5-phenyl-3-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-phenyl-3-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-phenyl-3-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole is FC(F)(F)Oc1ccc(-n2nnnc2SCc2noc(-c3ccccc3)n2)cc1.
What is the InChIKey of 5-phenyl-3-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is BAUDHMXFWFYCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N6O2S/c18-17(19,20)27-13-8-6-12(7-9-13)26-16(22-24-25-26)29-10-14-21-15(28-23-14)11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 5-phenyl-3-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole?
5-phenyl-3-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 420.38 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 78827203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).