2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide

C26H26ClN5OS — CID 3168117

IUPAC2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1
InChIInChI=1S/C26H26ClN5OS/c1-18-7-6-8-19(2)25(18)29-24(33)17-34-26-31-30-23(15-28-22-13-11-21(27)12-14-22)32(26)16-20-9-4-3-5-10-20/h3-14,28H,15-17H2,1-2H3,(H,29,33)
InChIKeyRXSVDJWYEFOKBJ-UHFFFAOYSA-N
MW492.05 g/mol
LogP5.94
Rot. Bonds9

About 2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide

2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 3168117) has the molecular formula C26H26ClN5OS and a molecular weight of 492.05 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID3168117
Molecular FormulaC26H26ClN5OS
Molecular Weight492.05 g/mol
Exact Mass491.15
IUPAC Name2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1
InChIInChI=1S/C26H26ClN5OS/c1-18-7-6-8-19(2)25(18)29-24(33)17-34-26-31-30-23(15-28-22-13-11-21(27)12-14-22)32(26)16-20-9-4-3-5-10-20/h3-14,28H,15-17H2,1-2H3,(H,29,33)
InChIKeyRXSVDJWYEFOKBJ-UHFFFAOYSA-N
XLogP5.94
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.05
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 995307
N-benzyl-2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168576
2-[[5-[(4-chlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 17263518
N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126176127
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 27780344
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-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 1135025
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
2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 126366945
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 7309454
2-[[5-benzyl-4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 3319017
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 27135865

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide (CID 3168117) is 2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is RXSVDJWYEFOKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5OS/c1-18-7-6-8-19(2)25(18)29-24(33)17-34-26-31-30-23(15-28-22-13-11-21(27)12-14-22)32(26)16-20-9-4-3-5-10-20/h3-14,28H,15-17H2,1-2H3,(H,29,33).
What are the key properties of 2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 492.05 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 3168117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).