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

C23H20ClN5OS — CID 112785464

IUPAC2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)NCc1cccc(Cl)c1
InChIInChI=1S/C23H20ClN5OS/c24-20-8-4-7-18(13-20)14-26-21(30)16-31-23-28-27-22(19-9-11-25-12-10-19)29(23)15-17-5-2-1-3-6-17/h1-13H,14-16H2,(H,26,30)
InChIKeyLEUHUAMUNYNTDN-UHFFFAOYSA-N
MW449.97 g/mol
LogP4.45
Rot. Bonds8

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

2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide (PubChem CID 112785464) has the molecular formula C23H20ClN5OS and a molecular weight of 449.97 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
PubChem CID112785464
Molecular FormulaC23H20ClN5OS
Molecular Weight449.97 g/mol
Exact Mass449.11
IUPAC Name2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)NCc1cccc(Cl)c1
InChIInChI=1S/C23H20ClN5OS/c24-20-8-4-7-18(13-20)14-26-21(30)16-31-23-28-27-22(19-9-11-25-12-10-19)29(23)15-17-5-2-1-3-6-17/h1-13H,14-16H2,(H,26,30)
InChIKeyLEUHUAMUNYNTDN-UHFFFAOYSA-N
XLogP4.45
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.97
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]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

N-benzyl-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7988742
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 112785542
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3214391
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 3531495
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 78763056
N-[(3-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895376
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 35794658
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 16569788
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 35985704
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 2087701
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 35774174
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 42465425

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide (CID 112785464) is 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide is O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)NCc1cccc(Cl)c1.
What is the InChIKey of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide?
The InChIKey is LEUHUAMUNYNTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5OS/c24-20-8-4-7-18(13-20)14-26-21(30)16-31-23-28-27-22(19-9-11-25-12-10-19)29(23)15-17-5-2-1-3-6-17/h1-13H,14-16H2,(H,26,30).
What are the key properties of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide?
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide has a molecular weight of 449.97 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 112785464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).