2-(2-methoxy-4-methylsulfanylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid

C17H14F3N3O4S — CID 68719050

IUPAC2-(2-methoxy-4-methylsulfanylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCOc1cc(SC)ccc1-c1nnc(-c2cccnc2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H13N3O2S.C2HF3O2/c1-19-13-8-11(21-2)5-6-12(13)15-18-17-14(20-15)10-4-3-7-16-9-10;3-2(4,5)1(6)7/h3-9H,1-2H3;(H,6,7)
InChIKeyQCSRLQKMAXNINS-UHFFFAOYSA-N
MW413.38 g/mol
LogP4.16
Rot. Bonds4

About 2-(2-methoxy-4-methylsulfanylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid

2-(2-methoxy-4-methylsulfanylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 68719050) has the molecular formula C17H14F3N3O4S and a molecular weight of 413.38 g/mol. Its IUPAC name is 2-(2-methoxy-4-methylsulfanylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-methoxy-4-methylsulfanylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID68719050
Molecular FormulaC17H14F3N3O4S
Molecular Weight413.38 g/mol
Exact Mass413.07
IUPAC Name2-(2-methoxy-4-methylsulfanylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCOc1cc(SC)ccc1-c1nnc(-c2cccnc2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H13N3O2S.C2HF3O2/c1-19-13-8-11(21-2)5-6-12(13)15-18-17-14(20-15)10-4-3-7-16-9-10;3-2(4,5)1(6)7/h3-9H,1-2H3;(H,6,7)
InChIKeyQCSRLQKMAXNINS-UHFFFAOYSA-N
XLogP4.16
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-methylsulfanylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-methoxy-4-methylsulfanylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 68719050) is 2-(2-methoxy-4-methylsulfanylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-methoxy-4-methylsulfanylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-methoxy-4-methylsulfanylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid is COc1cc(SC)ccc1-c1nnc(-c2cccnc2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methoxy-4-methylsulfanylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is QCSRLQKMAXNINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S.C2HF3O2/c1-19-13-8-11(21-2)5-6-12(13)15-18-17-14(20-15)10-4-3-7-16-9-10;3-2(4,5)1(6)7/h3-9H,1-2H3;(H,6,7).
What are the key properties of 2-(2-methoxy-4-methylsulfanylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
2-(2-methoxy-4-methylsulfanylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 413.38 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-methylsulfanylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68719050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).