1-[2-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole

C11H7F6N3OS — CID 174878393

IUPAC1-[2-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
SMILESO=S(CC(F)(F)F)c1ccccc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C11H7F6N3OS/c12-10(13,14)5-22(21)8-4-2-1-3-7(8)20-6-18-9(19-20)11(15,16)17/h1-4,6H,5H2
InChIKeyRLXCPPKVXUEYBD-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.96
Rot. Bonds3

About 1-[2-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole

1-[2-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 174878393) has the molecular formula C11H7F6N3OS and a molecular weight of 343.25 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID174878393
Molecular FormulaC11H7F6N3OS
Molecular Weight343.25 g/mol
Exact Mass343.02
IUPAC Name1-[2-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
SMILESO=S(CC(F)(F)F)c1ccccc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C11H7F6N3OS/c12-10(13,14)5-22(21)8-4-2-1-3-7(8)20-6-18-9(19-20)11(15,16)17/h1-4,6H,5H2
InChIKeyRLXCPPKVXUEYBD-UHFFFAOYSA-N
XLogP2.96
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-[2-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole (CID 174878393) is 1-[2-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole is O=S(CC(F)(F)F)c1ccccc1-n1cnc(C(F)(F)F)n1.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is RLXCPPKVXUEYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6N3OS/c12-10(13,14)5-22(21)8-4-2-1-3-7(8)20-6-18-9(19-20)11(15,16)17/h1-4,6H,5H2.
What are the key properties of 1-[2-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole?
1-[2-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 343.25 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 174878393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).