2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide

C27H27ClN4OS — CID 16513942

IUPAC2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
SMILESCCc1cccc(CC)c1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C27H27ClN4OS/c1-3-20-11-8-12-21(4-2)26(20)29-25(33)18-34-27-31-30-24(17-19-9-6-5-7-10-19)32(27)23-15-13-22(28)14-16-23/h5-16H,3-4,17-18H2,1-2H3,(H,29,33)
InChIKeyIVKHVGZEEZBPBK-UHFFFAOYSA-N
MW491.06 g/mol
LogP6.37
Rot. Bonds9

About 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide

2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide (PubChem CID 16513942) has the molecular formula C27H27ClN4OS and a molecular weight of 491.06 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
PubChem CID16513942
Molecular FormulaC27H27ClN4OS
Molecular Weight491.06 g/mol
Exact Mass490.16
IUPAC Name2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
SMILESCCc1cccc(CC)c1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C27H27ClN4OS/c1-3-20-11-8-12-21(4-2)26(20)29-25(33)18-34-27-31-30-24(17-19-9-6-5-7-10-19)32(27)23-15-13-22(28)14-16-23/h5-16H,3-4,17-18H2,1-2H3,(H,29,33)
InChIKeyIVKHVGZEEZBPBK-UHFFFAOYSA-N
XLogP6.37
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.06
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 17381570
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2046117
2-[[5-benzyl-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126096035
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
CID 16513920
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-ethyl-6-methylphenyl)acetamide
CID 126110391
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 4653677
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 3137067
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 126107151
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 30009933
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 3721436
N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
CID 1164130
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 1071740

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide?
The IUPAC name of 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide (CID 16513942) is 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide?
The canonical SMILES for 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide is CCc1cccc(CC)c1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide?
The InChIKey is IVKHVGZEEZBPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4OS/c1-3-20-11-8-12-21(4-2)26(20)29-25(33)18-34-27-31-30-24(17-19-9-6-5-7-10-19)32(27)23-15-13-22(28)14-16-23/h5-16H,3-4,17-18H2,1-2H3,(H,29,33).
What are the key properties of 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide?
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide has a molecular weight of 491.06 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide is sourced from PubChem (CID 16513942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).