2-methylsulfinyl-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine

C14H13N3O3S2 — CID 66711400

IUPAC2-methylsulfinyl-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCS(=O)c1ncc2ccc(-c3cccc(S(C)(=O)=O)c3)n2n1
InChIInChI=1S/C14H13N3O3S2/c1-21(18)14-15-9-11-6-7-13(17(11)16-14)10-4-3-5-12(8-10)22(2,19)20/h3-9H,1-2H3
InChIKeyHAVGMIBOFVDAKE-UHFFFAOYSA-N
MW335.41 g/mol
LogP1.54
Rot. Bonds3

About 2-methylsulfinyl-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine

2-methylsulfinyl-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 66711400) has the molecular formula C14H13N3O3S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-methylsulfinyl-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name2-methylsulfinyl-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine
PubChem CID66711400
Molecular FormulaC14H13N3O3S2
Molecular Weight335.41 g/mol
Exact Mass335.04
IUPAC Name2-methylsulfinyl-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCS(=O)c1ncc2ccc(-c3cccc(S(C)(=O)=O)c3)n2n1
InChIInChI=1S/C14H13N3O3S2/c1-21(18)14-15-9-11-6-7-13(17(11)16-14)10-4-3-5-12(8-10)22(2,19)20/h3-9H,1-2H3
InChIKeyHAVGMIBOFVDAKE-UHFFFAOYSA-N
XLogP1.54
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 2-methylsulfinyl-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine (CID 66711400) is 2-methylsulfinyl-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 2-methylsulfinyl-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 2-methylsulfinyl-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine is CS(=O)c1ncc2ccc(-c3cccc(S(C)(=O)=O)c3)n2n1.
What is the InChIKey of 2-methylsulfinyl-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is HAVGMIBOFVDAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S2/c1-21(18)14-15-9-11-6-7-13(17(11)16-14)10-4-3-5-12(8-10)22(2,19)20/h3-9H,1-2H3.
What are the key properties of 2-methylsulfinyl-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine?
2-methylsulfinyl-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 335.41 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 66711400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).