2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide

C22H27N5O3S2 — CID 34557591

IUPAC2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide
SMILESCCn1c(SCC(=O)NCc2ccc(CS(=O)(=O)NC)cc2)nnc1-c1ccccc1C
InChIInChI=1S/C22H27N5O3S2/c1-4-27-21(19-8-6-5-7-16(19)2)25-26-22(27)31-14-20(28)24-13-17-9-11-18(12-10-17)15-32(29,30)23-3/h5-12,23H,4,13-15H2,1-3H3,(H,24,28)
InChIKeySOTSTOZDBGUNNJ-UHFFFAOYSA-N
MW473.62 g/mol
LogP2.73
Rot. Bonds10

About 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide

2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide (PubChem CID 34557591) has the molecular formula C22H27N5O3S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide
PubChem CID34557591
Molecular FormulaC22H27N5O3S2
Molecular Weight473.62 g/mol
Exact Mass473.16
IUPAC Name2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide
SMILESCCn1c(SCC(=O)NCc2ccc(CS(=O)(=O)NC)cc2)nnc1-c1ccccc1C
InChIInChI=1S/C22H27N5O3S2/c1-4-27-21(19-8-6-5-7-16(19)2)25-26-22(27)31-14-20(28)24-13-17-9-11-18(12-10-17)15-32(29,30)23-3/h5-12,23H,4,13-15H2,1-3H3,(H,24,28)
InChIKeySOTSTOZDBGUNNJ-UHFFFAOYSA-N
XLogP2.73
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide with MolForge

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Related Compounds

2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 36527732
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide
CID 55786448
N-benzyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071688
N-benzyl-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1300129
N-benzyl-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1307316
N-[(2,4-dichlorophenyl)methyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41416593
3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2,2-dimethylpropanamide
CID 60557987
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 24500999
N-(1-adamantylmethyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8923728
2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 95920277
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methylheptan-2-yl)acetamide
CID 78628416
N-benzyl-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880394

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide (CID 34557591) is 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide is CCn1c(SCC(=O)NCc2ccc(CS(=O)(=O)NC)cc2)nnc1-c1ccccc1C.
What is the InChIKey of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide?
The InChIKey is SOTSTOZDBGUNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S2/c1-4-27-21(19-8-6-5-7-16(19)2)25-26-22(27)31-14-20(28)24-13-17-9-11-18(12-10-17)15-32(29,30)23-3/h5-12,23H,4,13-15H2,1-3H3,(H,24,28).
What are the key properties of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide?
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide has a molecular weight of 473.62 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 34557591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).