1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]iminothiane 1-oxide

C14H14F3N3O2S — CID 152578545

IUPAC1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]iminothiane 1-oxide
SMILESO=S1(=Nc2cccc(-c3noc(C(F)(F)F)n3)c2)CCCCC1
InChIInChI=1S/C14H14F3N3O2S/c15-14(16,17)13-18-12(19-22-13)10-5-4-6-11(9-10)20-23(21)7-2-1-3-8-23/h4-6,9H,1-3,7-8H2
InChIKeyYSZJXULVKVWFST-UHFFFAOYSA-N
MW345.35 g/mol
LogP4.04
Rot. Bonds2

About 1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]iminothiane 1-oxide

1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]iminothiane 1-oxide (PubChem CID 152578545) has the molecular formula C14H14F3N3O2S and a molecular weight of 345.35 g/mol. Its IUPAC name is 1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]iminothiane 1-oxide.

Molecular Properties

Compound Name1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]iminothiane 1-oxide
PubChem CID152578545
Molecular FormulaC14H14F3N3O2S
Molecular Weight345.35 g/mol
Exact Mass345.08
IUPAC Name1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]iminothiane 1-oxide
SMILESO=S1(=Nc2cccc(-c3noc(C(F)(F)F)n3)c2)CCCCC1
InChIInChI=1S/C14H14F3N3O2S/c15-14(16,17)13-18-12(19-22-13)10-5-4-6-11(9-10)20-23(21)7-2-1-3-8-23/h4-6,9H,1-3,7-8H2
InChIKeyYSZJXULVKVWFST-UHFFFAOYSA-N
XLogP4.04
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90464045
3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]aniline
CID 175184749
1-propan-2-yl-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 54470353
2-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanamine
CID 123768629
3-[3-(3,4-difluorophenyl)sulfonylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 175191611
2-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]acetic acid
CID 67881091
3-(3-benzylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 175179860
1-pyrrolidin-1-yl-2-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]ethanone
CID 53327649
azepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 86777416
2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 129270584
2-[[2-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2-thiazolidine 1,1-dioxide
CID 129196219
5-oxa-8-azaspiro[3.5]nonan-8-yl-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 138993980

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]iminothiane 1-oxide?
The IUPAC name of 1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]iminothiane 1-oxide (CID 152578545) is 1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]iminothiane 1-oxide.
What is the SMILES notation for 1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]iminothiane 1-oxide?
The canonical SMILES for 1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]iminothiane 1-oxide is O=S1(=Nc2cccc(-c3noc(C(F)(F)F)n3)c2)CCCCC1.
What is the InChIKey of 1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]iminothiane 1-oxide?
The InChIKey is YSZJXULVKVWFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2S/c15-14(16,17)13-18-12(19-22-13)10-5-4-6-11(9-10)20-23(21)7-2-1-3-8-23/h4-6,9H,1-3,7-8H2.
What are the key properties of 1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]iminothiane 1-oxide?
1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]iminothiane 1-oxide has a molecular weight of 345.35 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]iminothiane 1-oxide is sourced from PubChem (CID 152578545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).