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

C24H22ClN5OS2 — CID 42432352

IUPACN-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide
SMILESO=C(CSc1ccccn1)NCc1nnc(SCc2ccccc2Cl)n1Cc1ccccc1
InChIInChI=1S/C24H22ClN5OS2/c25-20-11-5-4-10-19(20)16-33-24-29-28-21(30(24)15-18-8-2-1-3-9-18)14-27-22(31)17-32-23-12-6-7-13-26-23/h1-13H,14-17H2,(H,27,31)
InChIKeyDJSLYGUKZNTXEF-UHFFFAOYSA-N
MW496.06 g/mol
LogP5.08
Rot. Bonds10

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

N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide (PubChem CID 42432352) has the molecular formula C24H22ClN5OS2 and a molecular weight of 496.06 g/mol. Its IUPAC name is N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide
PubChem CID42432352
Molecular FormulaC24H22ClN5OS2
Molecular Weight496.06 g/mol
Exact Mass495.10
IUPAC NameN-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide
SMILESO=C(CSc1ccccn1)NCc1nnc(SCc2ccccc2Cl)n1Cc1ccccc1
InChIInChI=1S/C24H22ClN5OS2/c25-20-11-5-4-10-19(20)16-33-24-29-28-21(30(24)15-18-8-2-1-3-9-18)14-27-22(31)17-32-23-12-6-7-13-26-23/h1-13H,14-17H2,(H,27,31)
InChIKeyDJSLYGUKZNTXEF-UHFFFAOYSA-N
XLogP5.08
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.06
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide with MolForge

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Related Compounds

N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide
CID 42430120
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 2530432
N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 45200224
N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-3-ylacetamide
CID 26340754
N-[[4-ethyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126159908
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-pyrazol-1-ylbenzamide
CID 26400669
N-benzyl-2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168576
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126350251
N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 26403344
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 30548546
N-[(5-chlorothiophen-2-yl)methyl]-2-pyridin-2-ylsulfanylacetamide
CID 47287457
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 45239061

Frequently Asked Questions

What is the IUPAC name of N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide?
The IUPAC name of N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide (CID 42432352) is N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide?
The canonical SMILES for N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide is O=C(CSc1ccccn1)NCc1nnc(SCc2ccccc2Cl)n1Cc1ccccc1.
What is the InChIKey of N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide?
The InChIKey is DJSLYGUKZNTXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5OS2/c25-20-11-5-4-10-19(20)16-33-24-29-28-21(30(24)15-18-8-2-1-3-9-18)14-27-22(31)17-32-23-12-6-7-13-26-23/h1-13H,14-17H2,(H,27,31).
What are the key properties of N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide?
N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide has a molecular weight of 496.06 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide is sourced from PubChem (CID 42432352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).