1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-methylsulfonylpyrrolo[1,2-d][1,2,4]triazine

C16H14F3N3O3S — CID 176551241

IUPAC1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-methylsulfonylpyrrolo[1,2-d][1,2,4]triazine
SMILESCOc1ccc(-c2nnc(S(C)(=O)=O)n3cccc23)c(CC(F)(F)F)c1
InChIInChI=1S/C16H14F3N3O3S/c1-25-11-5-6-12(10(8-11)9-16(17,18)19)14-13-4-3-7-22(13)15(21-20-14)26(2,23)24/h3-8H,9H2,1-2H3
InChIKeyWGJLEISQHAXACJ-UHFFFAOYSA-N
MW385.37 g/mol
LogP2.91
Rot. Bonds4

About 1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-methylsulfonylpyrrolo[1,2-d][1,2,4]triazine

1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-methylsulfonylpyrrolo[1,2-d][1,2,4]triazine (PubChem CID 176551241) has the molecular formula C16H14F3N3O3S and a molecular weight of 385.37 g/mol. Its IUPAC name is 1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-methylsulfonylpyrrolo[1,2-d][1,2,4]triazine.

Molecular Properties

Compound Name1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-methylsulfonylpyrrolo[1,2-d][1,2,4]triazine
PubChem CID176551241
Molecular FormulaC16H14F3N3O3S
Molecular Weight385.37 g/mol
Exact Mass385.07
IUPAC Name1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-methylsulfonylpyrrolo[1,2-d][1,2,4]triazine
SMILESCOc1ccc(-c2nnc(S(C)(=O)=O)n3cccc23)c(CC(F)(F)F)c1
InChIInChI=1S/C16H14F3N3O3S/c1-25-11-5-6-12(10(8-11)9-16(17,18)19)14-13-4-3-7-22(13)15(21-20-14)26(2,23)24/h3-8H,9H2,1-2H3
InChIKeyWGJLEISQHAXACJ-UHFFFAOYSA-N
XLogP2.91
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-methylsulfonylpyrrolo[1,2-d][1,2,4]triazine?
The IUPAC name of 1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-methylsulfonylpyrrolo[1,2-d][1,2,4]triazine (CID 176551241) is 1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-methylsulfonylpyrrolo[1,2-d][1,2,4]triazine.
What is the SMILES notation for 1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-methylsulfonylpyrrolo[1,2-d][1,2,4]triazine?
The canonical SMILES for 1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-methylsulfonylpyrrolo[1,2-d][1,2,4]triazine is COc1ccc(-c2nnc(S(C)(=O)=O)n3cccc23)c(CC(F)(F)F)c1.
What is the InChIKey of 1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-methylsulfonylpyrrolo[1,2-d][1,2,4]triazine?
The InChIKey is WGJLEISQHAXACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3S/c1-25-11-5-6-12(10(8-11)9-16(17,18)19)14-13-4-3-7-22(13)15(21-20-14)26(2,23)24/h3-8H,9H2,1-2H3.
What are the key properties of 1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-methylsulfonylpyrrolo[1,2-d][1,2,4]triazine?
1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-methylsulfonylpyrrolo[1,2-d][1,2,4]triazine has a molecular weight of 385.37 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-methylsulfonylpyrrolo[1,2-d][1,2,4]triazine is sourced from PubChem (CID 176551241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).