N-[1-[3-[[4-methyl-3-(methylsulfamoyl)phenyl]methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]acetamide

C16H21N5O4S — CID 135824719

IUPACN-[1-[3-[[4-methyl-3-(methylsulfamoyl)phenyl]methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]acetamide
SMILESCNS(=O)(=O)c1cc(Cc2nnc(C(C)NC(C)=O)c(=O)[nH]2)ccc1C
InChIInChI=1S/C16H21N5O4S/c1-9-5-6-12(7-13(9)26(24,25)17-4)8-14-19-16(23)15(21-20-14)10(2)18-11(3)22/h5-7,10,17H,8H2,1-4H3,(H,18,22)(H,19,20,23)
InChIKeyBFHUJOHQNCMFFC-UHFFFAOYSA-N
MW379.44 g/mol
LogP0.17
Rot. Bonds6

About N-[1-[3-[[4-methyl-3-(methylsulfamoyl)phenyl]methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]acetamide

N-[1-[3-[[4-methyl-3-(methylsulfamoyl)phenyl]methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]acetamide (PubChem CID 135824719) has the molecular formula C16H21N5O4S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[1-[3-[[4-methyl-3-(methylsulfamoyl)phenyl]methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[3-[[4-methyl-3-(methylsulfamoyl)phenyl]methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]acetamide
PubChem CID135824719
Molecular FormulaC16H21N5O4S
Molecular Weight379.44 g/mol
Exact Mass379.13
IUPAC NameN-[1-[3-[[4-methyl-3-(methylsulfamoyl)phenyl]methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]acetamide
SMILESCNS(=O)(=O)c1cc(Cc2nnc(C(C)NC(C)=O)c(=O)[nH]2)ccc1C
InChIInChI=1S/C16H21N5O4S/c1-9-5-6-12(7-13(9)26(24,25)17-4)8-14-19-16(23)15(21-20-14)10(2)18-11(3)22/h5-7,10,17H,8H2,1-4H3,(H,18,22)(H,19,20,23)
InChIKeyBFHUJOHQNCMFFC-UHFFFAOYSA-N
XLogP0.17
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[[4-methyl-3-(methylsulfamoyl)phenyl]methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]acetamide?
The IUPAC name of N-[1-[3-[[4-methyl-3-(methylsulfamoyl)phenyl]methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]acetamide (CID 135824719) is N-[1-[3-[[4-methyl-3-(methylsulfamoyl)phenyl]methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]acetamide.
What is the SMILES notation for N-[1-[3-[[4-methyl-3-(methylsulfamoyl)phenyl]methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]acetamide?
The canonical SMILES for N-[1-[3-[[4-methyl-3-(methylsulfamoyl)phenyl]methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]acetamide is CNS(=O)(=O)c1cc(Cc2nnc(C(C)NC(C)=O)c(=O)[nH]2)ccc1C.
What is the InChIKey of N-[1-[3-[[4-methyl-3-(methylsulfamoyl)phenyl]methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]acetamide?
The InChIKey is BFHUJOHQNCMFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S/c1-9-5-6-12(7-13(9)26(24,25)17-4)8-14-19-16(23)15(21-20-14)10(2)18-11(3)22/h5-7,10,17H,8H2,1-4H3,(H,18,22)(H,19,20,23).
What are the key properties of N-[1-[3-[[4-methyl-3-(methylsulfamoyl)phenyl]methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]acetamide?
N-[1-[3-[[4-methyl-3-(methylsulfamoyl)phenyl]methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]acetamide has a molecular weight of 379.44 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[[4-methyl-3-(methylsulfamoyl)phenyl]methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]acetamide is sourced from PubChem (CID 135824719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).