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

C23H26ClN5O2S — CID 16513920

IUPAC2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
SMILESCC(C)CCNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN5O2S/c1-16(2)12-13-25-22(31)26-21(30)15-32-23-28-27-20(14-17-6-4-3-5-7-17)29(23)19-10-8-18(24)9-11-19/h3-11,16H,12-15H2,1-2H3,(H2,25,26,30,31)
InChIKeyPMUSHMQTSRXUHX-UHFFFAOYSA-N
MW472.01 g/mol
LogP4.48
Rot. Bonds9

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

2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide (PubChem CID 16513920) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
PubChem CID16513920
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC Name2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
SMILESCC(C)CCNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN5O2S/c1-16(2)12-13-25-22(31)26-21(30)15-32-23-28-27-20(14-17-6-4-3-5-7-17)29(23)19-10-8-18(24)9-11-19/h3-11,16H,12-15H2,1-2H3,(H2,25,26,30,31)
InChIKeyPMUSHMQTSRXUHX-UHFFFAOYSA-N
XLogP4.48
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 7249980
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 16513942
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 30009933
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 112777022
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methylbutylcarbamoyl)acetamide
CID 2610241
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
CID 16532076
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 42741839
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 7714548
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 16604749
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 42734464
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 7681713
2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 42768674

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide?
The IUPAC name of 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide (CID 16513920) is 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide?
The canonical SMILES for 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide is CC(C)CCNC(=O)NC(=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-(3-methylbutylcarbamoyl)acetamide?
The InChIKey is PMUSHMQTSRXUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2S/c1-16(2)12-13-25-22(31)26-21(30)15-32-23-28-27-20(14-17-6-4-3-5-7-17)29(23)19-10-8-18(24)9-11-19/h3-11,16H,12-15H2,1-2H3,(H2,25,26,30,31).
What are the key properties of 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide?
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide has a molecular weight of 472.01 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-methylbutylcarbamoyl)acetamide is sourced from PubChem (CID 16513920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).