2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide

C22H26N4O2S — CID 7030479

IUPAC2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)c1C
InChIInChI=1S/C22H26N4O2S/c1-15-8-6-11-18(16(15)2)23-20(27)14-29-22-25-24-21(19-12-7-13-28-19)26(22)17-9-4-3-5-10-17/h6-8,11-13,17H,3-5,9-10,14H2,1-2H3,(H,23,27)
InChIKeyFZWUNMBKWDFOAJ-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.39
Rot. Bonds6

About 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide

2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 7030479) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID7030479
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)c1C
InChIInChI=1S/C22H26N4O2S/c1-15-8-6-11-18(16(15)2)23-20(27)14-29-22-25-24-21(19-12-7-13-28-19)26(22)17-9-4-3-5-10-17/h6-8,11-13,17H,3-5,9-10,14H2,1-2H3,(H,23,27)
InChIKeyFZWUNMBKWDFOAJ-UHFFFAOYSA-N
XLogP5.39
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 21373757
N-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7417100
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 21380548
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 7417025
N-(3-acetylphenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112777717
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7817817
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 7818038
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 51215768
2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 2045884
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 40843540
N-(2-cyanoethyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7817831
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide
CID 41317358

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (CID 7030479) is 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)c1C.
What is the InChIKey of 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is FZWUNMBKWDFOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-15-8-6-11-18(16(15)2)23-20(27)14-29-22-25-24-21(19-12-7-13-28-19)26(22)17-9-4-3-5-10-17/h6-8,11-13,17H,3-5,9-10,14H2,1-2H3,(H,23,27).
What are the key properties of 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 410.54 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 7030479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).