2-methylsulfanyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole

C8H7F3N4OS — CID 170144762

IUPAC2-methylsulfanyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole
SMILESCSc1nnc(-c2cnn(CC(F)(F)F)c2)o1
InChIInChI=1S/C8H7F3N4OS/c1-17-7-14-13-6(16-7)5-2-12-15(3-5)4-8(9,10)11/h2-3H,4H2,1H3
InChIKeyGVAXLRSBGCJWRN-UHFFFAOYSA-N
MW264.23 g/mol
LogP2.22
Rot. Bonds3

About 2-methylsulfanyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole

2-methylsulfanyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole (PubChem CID 170144762) has the molecular formula C8H7F3N4OS and a molecular weight of 264.23 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole
PubChem CID170144762
Molecular FormulaC8H7F3N4OS
Molecular Weight264.23 g/mol
Exact Mass264.03
IUPAC Name2-methylsulfanyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole
SMILESCSc1nnc(-c2cnn(CC(F)(F)F)c2)o1
InChIInChI=1S/C8H7F3N4OS/c1-17-7-14-13-6(16-7)5-2-12-15(3-5)4-8(9,10)11/h2-3H,4H2,1H3
InChIKeyGVAXLRSBGCJWRN-UHFFFAOYSA-N
XLogP2.22
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-methylsulfanyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole (CID 170144762) is 2-methylsulfanyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methylsulfanyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methylsulfanyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole is CSc1nnc(-c2cnn(CC(F)(F)F)c2)o1.
What is the InChIKey of 2-methylsulfanyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole?
The InChIKey is GVAXLRSBGCJWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N4OS/c1-17-7-14-13-6(16-7)5-2-12-15(3-5)4-8(9,10)11/h2-3H,4H2,1H3.
What are the key properties of 2-methylsulfanyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole?
2-methylsulfanyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole has a molecular weight of 264.23 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 170144762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).