tert-butyl-dimethyl-[[3-(2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methoxy]silane

C20H27N3O3SSi — CID 66712143

IUPACtert-butyl-dimethyl-[[3-(2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methoxy]silane
SMILESCC(C)(C)[Si](C)(C)OCc1cccc(-c2ccc3cnc(S(C)(=O)=O)nn23)c1
InChIInChI=1S/C20H27N3O3SSi/c1-20(2,3)28(5,6)26-14-15-8-7-9-16(12-15)18-11-10-17-13-21-19(22-23(17)18)27(4,24)25/h7-13H,14H2,1-6H3
InChIKeyBWKZYJKIOMBZGF-UHFFFAOYSA-N
MW417.61 g/mol
LogP4.32
Rot. Bonds5

About tert-butyl-dimethyl-[[3-(2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methoxy]silane

tert-butyl-dimethyl-[[3-(2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methoxy]silane (PubChem CID 66712143) has the molecular formula C20H27N3O3SSi and a molecular weight of 417.61 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[3-(2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[[3-(2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methoxy]silane
PubChem CID66712143
Molecular FormulaC20H27N3O3SSi
Molecular Weight417.61 g/mol
Exact Mass417.15
IUPAC Nametert-butyl-dimethyl-[[3-(2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methoxy]silane
SMILESCC(C)(C)[Si](C)(C)OCc1cccc(-c2ccc3cnc(S(C)(=O)=O)nn23)c1
InChIInChI=1S/C20H27N3O3SSi/c1-20(2,3)28(5,6)26-14-15-8-7-9-16(12-15)18-11-10-17-13-21-19(22-23(17)18)27(4,24)25/h7-13H,14H2,1-6H3
InChIKeyBWKZYJKIOMBZGF-UHFFFAOYSA-N
XLogP4.32
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.61
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-7-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58529953
(2-Methanesulfinyl-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-phenyl-methanol
CID 66711148
(2-Methylsulfanyl-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-phenyl-methanol
CID 66711729
CID 66712032
CID 66712032
Tert-butyl-dimethyl-[[3-(2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methoxy]silane
CID 66712033
CID 66712034
CID 66712034
CID 66712142
CID 66712142
CID 66712144
CID 66712144
7-(3-tert-Butoxymethyl-phenyl)-2-methanesulfonyl-pyrrolo[2,1-f][1,2,4]triazine
CID 66712170
N-[3-(2-methanesulfinyl-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-benzyl]-N-methyl-methanesulfonamide
CID 66712241
[3-(2-Methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanol
CID 66712309
7-(3-tert-Butoxymethyl-phenyl)-2-methylsulfanyl-pyrrolo[2,1-f][1,2,4]triazine
CID 66712666

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[[3-(2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[[3-(2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methoxy]silane (CID 66712143) is tert-butyl-dimethyl-[[3-(2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[[3-(2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[[3-(2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methoxy]silane is CC(C)(C)[Si](C)(C)OCc1cccc(-c2ccc3cnc(S(C)(=O)=O)nn23)c1.
What is the InChIKey of tert-butyl-dimethyl-[[3-(2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methoxy]silane?
The InChIKey is BWKZYJKIOMBZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3SSi/c1-20(2,3)28(5,6)26-14-15-8-7-9-16(12-15)18-11-10-17-13-21-19(22-23(17)18)27(4,24)25/h7-13H,14H2,1-6H3.
What are the key properties of tert-butyl-dimethyl-[[3-(2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methoxy]silane?
tert-butyl-dimethyl-[[3-(2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methoxy]silane has a molecular weight of 417.61 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[[3-(2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methoxy]silane is sourced from PubChem (CID 66712143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).