N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzamide

C18H20N4O2S — CID 66711940

IUPACN-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzamide
SMILESCS(=O)c1ncc2ccc(-c3cccc(C(=O)NC(C)(C)C)c3)n2n1
InChIInChI=1S/C18H20N4O2S/c1-18(2,3)20-16(23)13-7-5-6-12(10-13)15-9-8-14-11-19-17(25(4)24)21-22(14)15/h5-11H,1-4H3,(H,20,23)
InChIKeyCKYQRPQYTIQLRS-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.66
Rot. Bonds3

About N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzamide

N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzamide (PubChem CID 66711940) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzamide
PubChem CID66711940
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC NameN-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzamide
SMILESCS(=O)c1ncc2ccc(-c3cccc(C(=O)NC(C)(C)C)c3)n2n1
InChIInChI=1S/C18H20N4O2S/c1-18(2,3)20-16(23)13-7-5-6-12(10-13)15-9-8-14-11-19-17(25(4)24)21-22(14)15/h5-11H,1-4H3,(H,20,23)
InChIKeyCKYQRPQYTIQLRS-UHFFFAOYSA-N
XLogP2.66
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3-acetamidoanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-tert-butylbenzamide
CID 66712274
2-methyl-N-[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]propane-2-sulfonamide
CID 66711165
2-methylsulfinyl-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine
CID 66711400
N-tert-butyl-3-(1-methylpyrazol-4-yl)benzamide
CID 110486270
7-(2,6-dimethoxyphenyl)-2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazine
CID 66711251
N-tert-butyl-3-[2-(methylamino)-1,3-oxazol-5-yl]benzamide;propane
CID 144513424
N-tert-butyl-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
CID 53009848
tert-butyl 3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate
CID 66712403
N-tert-butyl-3-(4-fluorophenyl)-5-(3-propan-2-ylimidazol-4-yl)benzamide
CID 134439911
N-[5-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylphenyl]acetamide
CID 66712508
3-(3-tert-butylimidazol-4-yl)benzoic acid
CID 115054876
1-tert-butyl-3-[(3-cyanobenzoyl)amino]thiourea
CID 9425663

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzamide?
The IUPAC name of N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzamide (CID 66711940) is N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzamide.
What is the SMILES notation for N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzamide?
The canonical SMILES for N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzamide is CS(=O)c1ncc2ccc(-c3cccc(C(=O)NC(C)(C)C)c3)n2n1.
What is the InChIKey of N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzamide?
The InChIKey is CKYQRPQYTIQLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-18(2,3)20-16(23)13-7-5-6-12(10-13)15-9-8-14-11-19-17(25(4)24)21-22(14)15/h5-11H,1-4H3,(H,20,23).
What are the key properties of N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzamide?
N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzamide has a molecular weight of 356.45 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzamide is sourced from PubChem (CID 66711940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).