N-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H28FN5OS — CID 1132406

IUPACN-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1cccc(CC)c1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1CC
InChIInChI=1S/C23H28FN5OS/c1-4-16-8-7-9-17(5-2)22(16)26-21(30)15-31-23-28-27-20(29(23)6-3)14-25-19-12-10-18(24)11-13-19/h7-13,25H,4-6,14-15H2,1-3H3,(H,26,30)
InChIKeyYRVOQIOMDFWKAJ-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.90
Rot. Bonds10

About N-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1132406) has the molecular formula C23H28FN5OS and a molecular weight of 441.58 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1132406
Molecular FormulaC23H28FN5OS
Molecular Weight441.58 g/mol
Exact Mass441.20
IUPAC NameN-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1cccc(CC)c1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1CC
InChIInChI=1S/C23H28FN5OS/c1-4-16-8-7-9-17(5-2)22(16)26-21(30)15-31-23-28-27-20(29(23)6-3)14-25-19-12-10-18(24)11-13-19/h7-13,25H,4-6,14-15H2,1-3H3,(H,26,30)
InChIKeyYRVOQIOMDFWKAJ-UHFFFAOYSA-N
XLogP4.90
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1132393
2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 995307
N-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17305382
N-[[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
CID 3980797
2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 126364515
2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 995311
2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 17381570
N-(2-ethyl-6-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1206578
N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 996671
N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
CID 5169637
2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 4209739
2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1206556

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1132406) is N-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1cccc(CC)c1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1CC.
What is the InChIKey of N-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YRVOQIOMDFWKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5OS/c1-4-16-8-7-9-17(5-2)22(16)26-21(30)15-31-23-28-27-20(29(23)6-3)14-25-19-12-10-18(24)11-13-19/h7-13,25H,4-6,14-15H2,1-3H3,(H,26,30).
What are the key properties of N-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 441.58 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1132406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).