tert-butyl 2-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrole-1-carboxylate

C16H18N4O3S — CID 66712404

IUPACtert-butyl 2-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrole-1-carboxylate
SMILESCS(=O)c1ncc2ccc(-c3cccn3C(=O)OC(C)(C)C)n2n1
InChIInChI=1S/C16H18N4O3S/c1-16(2,3)23-15(21)19-9-5-6-12(19)13-8-7-11-10-17-14(24(4)22)18-20(11)13/h5-10H,1-4H3
InChIKeyUSBCWMWJPYCZIJ-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.72
Rot. Bonds2

About tert-butyl 2-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrole-1-carboxylate

tert-butyl 2-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrole-1-carboxylate (PubChem CID 66712404) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is tert-butyl 2-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrole-1-carboxylate
PubChem CID66712404
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Nametert-butyl 2-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrole-1-carboxylate
SMILESCS(=O)c1ncc2ccc(-c3cccn3C(=O)OC(C)(C)C)n2n1
InChIInChI=1S/C16H18N4O3S/c1-16(2,3)23-15(21)19-9-5-6-12(19)13-8-7-11-10-17-14(24(4)22)18-20(11)13/h5-10H,1-4H3
InChIKeyUSBCWMWJPYCZIJ-UHFFFAOYSA-N
XLogP2.72
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrole-1-carboxylate with MolForge

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Related Compounds

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tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrole-1-carboxylate
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tert-butyl 2-[5-tert-butyl-3-[9-[5-tert-butyl-2-methoxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]-1,10-phenanthrolin-2-yl]-2-methoxyphenyl]pyrrole-1-carboxylate
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tert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate
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tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 97103129
tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate
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tert-butyl 2-benzoylpyrrole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrole-1-carboxylate (CID 66712404) is tert-butyl 2-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrole-1-carboxylate is CS(=O)c1ncc2ccc(-c3cccn3C(=O)OC(C)(C)C)n2n1.
What is the InChIKey of tert-butyl 2-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrole-1-carboxylate?
The InChIKey is USBCWMWJPYCZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-16(2,3)23-15(21)19-9-5-6-12(19)13-8-7-11-10-17-14(24(4)22)18-20(11)13/h5-10H,1-4H3.
What are the key properties of tert-butyl 2-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrole-1-carboxylate?
tert-butyl 2-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrole-1-carboxylate has a molecular weight of 346.41 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrole-1-carboxylate is sourced from PubChem (CID 66712404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).