2-methylsulfinyl-7-[2-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazine

C14H10F3N3O2S — CID 66712516

IUPAC2-methylsulfinyl-7-[2-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCS(=O)c1ncc2ccc(-c3ccccc3OC(F)(F)F)n2n1
InChIInChI=1S/C14H10F3N3O2S/c1-23(21)13-18-8-9-6-7-11(20(9)19-13)10-4-2-3-5-12(10)22-14(15,16)17/h2-8H,1H3
InChIKeyZDSNSMDDJWGLLO-UHFFFAOYSA-N
MW341.31 g/mol
LogP3.03
Rot. Bonds3

About 2-methylsulfinyl-7-[2-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazine

2-methylsulfinyl-7-[2-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 66712516) has the molecular formula C14H10F3N3O2S and a molecular weight of 341.31 g/mol. Its IUPAC name is 2-methylsulfinyl-7-[2-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name2-methylsulfinyl-7-[2-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazine
PubChem CID66712516
Molecular FormulaC14H10F3N3O2S
Molecular Weight341.31 g/mol
Exact Mass341.04
IUPAC Name2-methylsulfinyl-7-[2-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCS(=O)c1ncc2ccc(-c3ccccc3OC(F)(F)F)n2n1
InChIInChI=1S/C14H10F3N3O2S/c1-23(21)13-18-8-9-6-7-11(20(9)19-13)10-4-2-3-5-12(10)22-14(15,16)17/h2-8H,1H3
InChIKeyZDSNSMDDJWGLLO-UHFFFAOYSA-N
XLogP3.03
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-7-[2-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 2-methylsulfinyl-7-[2-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazine (CID 66712516) is 2-methylsulfinyl-7-[2-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 2-methylsulfinyl-7-[2-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 2-methylsulfinyl-7-[2-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazine is CS(=O)c1ncc2ccc(-c3ccccc3OC(F)(F)F)n2n1.
What is the InChIKey of 2-methylsulfinyl-7-[2-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is ZDSNSMDDJWGLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O2S/c1-23(21)13-18-8-9-6-7-11(20(9)19-13)10-4-2-3-5-12(10)22-14(15,16)17/h2-8H,1H3.
What are the key properties of 2-methylsulfinyl-7-[2-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazine?
2-methylsulfinyl-7-[2-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 341.31 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-7-[2-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 66712516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).