2-[[5-[6-(dimethylsulfamoyl)-3-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C19H22N6O3S2 — CID 71005876

IUPAC2-[[5-[6-(dimethylsulfamoyl)-3-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(S(=O)(=O)N(C)C)nc1
InChIInChI=1S/C19H22N6O3S2/c1-4-25-18(14-10-11-17(20-12-14)30(27,28)24(2)3)22-23-19(25)29-13-16(26)21-15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3,(H,21,26)
InChIKeyJGQNXAKZDJXWSU-UHFFFAOYSA-N
MW446.56 g/mol
LogP2.34
Rot. Bonds8

About 2-[[5-[6-(dimethylsulfamoyl)-3-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[5-[6-(dimethylsulfamoyl)-3-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 71005876) has the molecular formula C19H22N6O3S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 2-[[5-[6-(dimethylsulfamoyl)-3-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-[6-(dimethylsulfamoyl)-3-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID71005876
Molecular FormulaC19H22N6O3S2
Molecular Weight446.56 g/mol
Exact Mass446.12
IUPAC Name2-[[5-[6-(dimethylsulfamoyl)-3-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(S(=O)(=O)N(C)C)nc1
InChIInChI=1S/C19H22N6O3S2/c1-4-25-18(14-10-11-17(20-12-14)30(27,28)24(2)3)22-23-19(25)29-13-16(26)21-15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3,(H,21,26)
InChIKeyJGQNXAKZDJXWSU-UHFFFAOYSA-N
XLogP2.34
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[6-(dimethylsulfamoyl)-3-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide with MolForge

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Related Compounds

2-[[4-ethyl-5-(6-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 123607885
2-[[4-ethyl-5-(6-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 71006336
2-[[5-(2,3-dihydro-1-benzofuran-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006614
2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 146616453
2-[[5-(3,5-difluoro-2-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006646
N-(3,4-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 996620
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3149091
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 19729650
2-[[4-ethyl-5-(5-nitro-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005994
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1071824
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide
CID 8883320
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1206540

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-(dimethylsulfamoyl)-3-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-[6-(dimethylsulfamoyl)-3-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 71005876) is 2-[[5-[6-(dimethylsulfamoyl)-3-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-[6-(dimethylsulfamoyl)-3-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-[6-(dimethylsulfamoyl)-3-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(S(=O)(=O)N(C)C)nc1.
What is the InChIKey of 2-[[5-[6-(dimethylsulfamoyl)-3-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is JGQNXAKZDJXWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S2/c1-4-25-18(14-10-11-17(20-12-14)30(27,28)24(2)3)22-23-19(25)29-13-16(26)21-15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3,(H,21,26).
What are the key properties of 2-[[5-[6-(dimethylsulfamoyl)-3-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-[6-(dimethylsulfamoyl)-3-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 446.56 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[6-(dimethylsulfamoyl)-3-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 71005876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).