2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide

C18H24N8O3S2 — CID 55426573

IUPAC2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
SMILESCc1cc(C)n(-c2nnc(SCC(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)n2N)n1
InChIInChI=1S/C18H24N8O3S2/c1-11-6-7-14(9-15(11)31(28,29)24(4)5)20-16(27)10-30-18-22-21-17(25(18)19)26-13(3)8-12(2)23-26/h6-9H,10,19H2,1-5H3,(H,20,27)
InChIKeyURJMMOHRQUICBE-UHFFFAOYSA-N
MW464.58 g/mol
LogP1.08
Rot. Bonds7

About 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide (PubChem CID 55426573) has the molecular formula C18H24N8O3S2 and a molecular weight of 464.58 g/mol. Its IUPAC name is 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
PubChem CID55426573
Molecular FormulaC18H24N8O3S2
Molecular Weight464.58 g/mol
Exact Mass464.14
IUPAC Name2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
SMILESCc1cc(C)n(-c2nnc(SCC(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)n2N)n1
InChIInChI=1S/C18H24N8O3S2/c1-11-6-7-14(9-15(11)31(28,29)24(4)5)20-16(27)10-30-18-22-21-17(25(18)19)26-13(3)8-12(2)23-26/h6-9H,10,19H2,1-5H3,(H,20,27)
InChIKeyURJMMOHRQUICBE-UHFFFAOYSA-N
XLogP1.08
TPSA141.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 8628676
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 8628405
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]propanamide
CID 55426440
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 55426635
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 55426643
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide
CID 55426494
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide
CID 55665246
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 8628515
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 40698354
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 16524191
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 16516639
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 55426414

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide (CID 55426573) is 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide is Cc1cc(C)n(-c2nnc(SCC(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)n2N)n1.
What is the InChIKey of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
The InChIKey is URJMMOHRQUICBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O3S2/c1-11-6-7-14(9-15(11)31(28,29)24(4)5)20-16(27)10-30-18-22-21-17(25(18)19)26-13(3)8-12(2)23-26/h6-9H,10,19H2,1-5H3,(H,20,27).
What are the key properties of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide has a molecular weight of 464.58 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide is sourced from PubChem (CID 55426573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).