2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C15H22N6O3S2 — CID 2424615

IUPAC2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC)n2N)c1
InChIInChI=1S/C15H22N6O3S2/c1-4-20(5-2)26(23,24)12-8-6-7-11(9-12)14-18-19-15(21(14)16)25-10-13(22)17-3/h6-9H,4-5,10,16H2,1-3H3,(H,17,22)
InChIKeyBYLGAMRNRHRKAI-UHFFFAOYSA-N
MW398.51 g/mol
LogP0.53
Rot. Bonds8

About 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 2424615) has the molecular formula C15H22N6O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID2424615
Molecular FormulaC15H22N6O3S2
Molecular Weight398.51 g/mol
Exact Mass398.12
IUPAC Name2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC)n2N)c1
InChIInChI=1S/C15H22N6O3S2/c1-4-20(5-2)26(23,24)12-8-6-7-11(9-12)14-18-19-15(21(14)16)25-10-13(22)17-3/h6-9H,4-5,10,16H2,1-3H3,(H,17,22)
InChIKeyBYLGAMRNRHRKAI-UHFFFAOYSA-N
XLogP0.53
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 2424615) is 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC)n2N)c1.
What is the InChIKey of 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is BYLGAMRNRHRKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O3S2/c1-4-20(5-2)26(23,24)12-8-6-7-11(9-12)14-18-19-15(21(14)16)25-10-13(22)17-3/h6-9H,4-5,10,16H2,1-3H3,(H,17,22).
What are the key properties of 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 398.51 g/mol, XLogP of 0.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 2424615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).