N-methyl-N-[[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methyl]methanesulfonamide

C16H18N4O3S2 — CID 66712241

IUPACN-methyl-N-[[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methyl]methanesulfonamide
SMILESCN(Cc1cccc(-c2ccc3cnc(S(C)=O)nn23)c1)S(C)(=O)=O
InChIInChI=1S/C16H18N4O3S2/c1-19(25(3,22)23)11-12-5-4-6-13(9-12)15-8-7-14-10-17-16(24(2)21)18-20(14)15/h4-10H,11H2,1-3H3
InChIKeyVGPGZSUUDMKGRI-UHFFFAOYSA-N
MW378.48 g/mol
LogP1.53
Rot. Bonds5

About N-methyl-N-[[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methyl]methanesulfonamide

N-methyl-N-[[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methyl]methanesulfonamide (PubChem CID 66712241) has the molecular formula C16H18N4O3S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-methyl-N-[[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methyl]methanesulfonamide
PubChem CID66712241
Molecular FormulaC16H18N4O3S2
Molecular Weight378.48 g/mol
Exact Mass378.08
IUPAC NameN-methyl-N-[[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methyl]methanesulfonamide
SMILESCN(Cc1cccc(-c2ccc3cnc(S(C)=O)nn23)c1)S(C)(=O)=O
InChIInChI=1S/C16H18N4O3S2/c1-19(25(3,22)23)11-12-5-4-6-13(9-12)15-8-7-14-10-17-16(24(2)21)18-20(14)15/h4-10H,11H2,1-3H3
InChIKeyVGPGZSUUDMKGRI-UHFFFAOYSA-N
XLogP1.53
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methyl]methanesulfonamide (CID 66712241) is N-methyl-N-[[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methyl]methanesulfonamide is CN(Cc1cccc(-c2ccc3cnc(S(C)=O)nn23)c1)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methyl]methanesulfonamide?
The InChIKey is VGPGZSUUDMKGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S2/c1-19(25(3,22)23)11-12-5-4-6-13(9-12)15-8-7-14-10-17-16(24(2)21)18-20(14)15/h4-10H,11H2,1-3H3.
What are the key properties of N-methyl-N-[[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methyl]methanesulfonamide?
N-methyl-N-[[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methyl]methanesulfonamide has a molecular weight of 378.48 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 66712241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).