5-(4-methoxyphenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazole

C16H12F3N3O2S — CID 31531671

IUPAC5-(4-methoxyphenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(CSc3ccc(C(F)(F)F)cn3)no2)cc1
InChIInChI=1S/C16H12F3N3O2S/c1-23-12-5-2-10(3-6-12)15-21-13(22-24-15)9-25-14-7-4-11(8-20-14)16(17,18)19/h2-8H,9H2,1H3
InChIKeyVZWMHTYNLWLMLV-UHFFFAOYSA-N
MW367.35 g/mol
LogP4.45
Rot. Bonds5

About 5-(4-methoxyphenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazole

5-(4-methoxyphenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 31531671) has the molecular formula C16H12F3N3O2S and a molecular weight of 367.35 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID31531671
Molecular FormulaC16H12F3N3O2S
Molecular Weight367.35 g/mol
Exact Mass367.06
IUPAC Name5-(4-methoxyphenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(CSc3ccc(C(F)(F)F)cn3)no2)cc1
InChIInChI=1S/C16H12F3N3O2S/c1-23-12-5-2-10(3-6-12)15-21-13(22-24-15)9-25-14-7-4-11(8-20-14)16(17,18)19/h2-8H,9H2,1H3
InChIKeyVZWMHTYNLWLMLV-UHFFFAOYSA-N
XLogP4.45
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methoxyphenyl)-3-(quinolin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 30777405
5-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 31531733
3-[(4-ethoxyphenyl)sulfanylmethyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 55553266
5-(4-methoxyphenyl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 31530857
2-(4-methoxyphenyl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 43037201
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 154794042
3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 130536091
ethane;3-ethyl-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 143067916
5-[3-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122479476
3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 10105857
2-(4-methoxyphenyl)-5-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46435511
3-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 31532785

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-methoxyphenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazole (CID 31531671) is 5-(4-methoxyphenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-methoxyphenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazole is COc1ccc(-c2nc(CSc3ccc(C(F)(F)F)cn3)no2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is VZWMHTYNLWLMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2S/c1-23-12-5-2-10(3-6-12)15-21-13(22-24-15)9-25-14-7-4-11(8-20-14)16(17,18)19/h2-8H,9H2,1H3.
What are the key properties of 5-(4-methoxyphenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazole?
5-(4-methoxyphenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 367.35 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 31531671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).