2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-ethylphenyl)ethyl]acetamide

C23H28N4OS — CID 112762229

IUPAC2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-ethylphenyl)ethyl]acetamide
SMILESCCc1ccc(C(C)NC(=O)CSc2nnc(C)n2-c2cc(C)ccc2C)cc1
InChIInChI=1S/C23H28N4OS/c1-6-19-9-11-20(12-10-19)17(4)24-22(28)14-29-23-26-25-18(5)27(23)21-13-15(2)7-8-16(21)3/h7-13,17H,6,14H2,1-5H3,(H,24,28)
InChIKeyCRCCEFXYXMFYEM-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.72
Rot. Bonds7

About 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-ethylphenyl)ethyl]acetamide

2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-ethylphenyl)ethyl]acetamide (PubChem CID 112762229) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-ethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-ethylphenyl)ethyl]acetamide
PubChem CID112762229
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-ethylphenyl)ethyl]acetamide
SMILESCCc1ccc(C(C)NC(=O)CSc2nnc(C)n2-c2cc(C)ccc2C)cc1
InChIInChI=1S/C23H28N4OS/c1-6-19-9-11-20(12-10-19)17(4)24-22(28)14-29-23-26-25-18(5)27(23)21-13-15(2)7-8-16(21)3/h7-13,17H,6,14H2,1-5H3,(H,24,28)
InChIKeyCRCCEFXYXMFYEM-UHFFFAOYSA-N
XLogP4.72
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]acetamide
CID 55894004
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78856886
2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanamide
CID 78773211
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 55371877
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 18287729
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 39760165
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25332013
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-pyrazol-1-ylpropyl)acetamide
CID 138038396
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethyl]acetamide
CID 16514278
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 55360777
N-[2-(difluoromethylsulfanyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55338588
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 7169591

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-ethylphenyl)ethyl]acetamide?
The IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-ethylphenyl)ethyl]acetamide (CID 112762229) is 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-ethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-ethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-ethylphenyl)ethyl]acetamide is CCc1ccc(C(C)NC(=O)CSc2nnc(C)n2-c2cc(C)ccc2C)cc1.
What is the InChIKey of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-ethylphenyl)ethyl]acetamide?
The InChIKey is CRCCEFXYXMFYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-6-19-9-11-20(12-10-19)17(4)24-22(28)14-29-23-26-25-18(5)27(23)21-13-15(2)7-8-16(21)3/h7-13,17H,6,14H2,1-5H3,(H,24,28).
What are the key properties of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-ethylphenyl)ethyl]acetamide?
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-ethylphenyl)ethyl]acetamide has a molecular weight of 408.57 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-ethylphenyl)ethyl]acetamide is sourced from PubChem (CID 112762229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).