N-[4-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide

C23H20ClN5O2S — CID 46439728

IUPACN-[4-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc(NC(=O)CSc2cccc3cccc(Cl)c23)cc1)n1cncn1
InChIInChI=1S/C23H20ClN5O2S/c1-15(29-14-25-13-26-29)23(31)28-18-10-8-17(9-11-18)27-21(30)12-32-20-7-3-5-16-4-2-6-19(24)22(16)20/h2-11,13-15H,12H2,1H3,(H,27,30)(H,28,31)
InChIKeyOZWCXDGGFYVBRY-UHFFFAOYSA-N
MW465.97 g/mol
LogP5.02
Rot. Bonds7

About N-[4-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide

N-[4-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 46439728) has the molecular formula C23H20ClN5O2S and a molecular weight of 465.97 g/mol. Its IUPAC name is N-[4-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID46439728
Molecular FormulaC23H20ClN5O2S
Molecular Weight465.97 g/mol
Exact Mass465.10
IUPAC NameN-[4-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc(NC(=O)CSc2cccc3cccc(Cl)c23)cc1)n1cncn1
InChIInChI=1S/C23H20ClN5O2S/c1-15(29-14-25-13-26-29)23(31)28-18-10-8-17(9-11-18)27-21(30)12-32-20-7-3-5-16-4-2-6-19(24)22(16)20/h2-11,13-15H,12H2,1H3,(H,27,30)(H,28,31)
InChIKeyOZWCXDGGFYVBRY-UHFFFAOYSA-N
XLogP5.02
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.97
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide with MolForge

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Related Compounds

2-(8-chloronaphthalen-1-yl)sulfanyl-N-phenylacetamide
CID 4163623
2,3-dichloro-N-[4-[[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]benzamide
CID 32597299
4-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]benzamide
CID 4788025
3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide
CID 46403524
(2R)-N-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 32592112
2-(8-chloronaphthalen-1-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 9314399
2-(8-chloronaphthalen-1-yl)sulfanyl-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 3393870
N-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 42959524
2-(8-chloronaphthalen-1-yl)sulfanyl-N-(2-ethylpyrazol-3-yl)acetamide
CID 9168666
1-(2,6-dichlorophenyl)-5-ethyl-N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-1,2,4-triazole-3-carboxamide
CID 95249476
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685
3-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide
CID 29331419

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[4-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 46439728) is N-[4-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[4-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[4-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide is CC(C(=O)Nc1ccc(NC(=O)CSc2cccc3cccc(Cl)c23)cc1)n1cncn1.
What is the InChIKey of N-[4-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is OZWCXDGGFYVBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2S/c1-15(29-14-25-13-26-29)23(31)28-18-10-8-17(9-11-18)27-21(30)12-32-20-7-3-5-16-4-2-6-19(24)22(16)20/h2-11,13-15H,12H2,1H3,(H,27,30)(H,28,31).
What are the key properties of N-[4-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
N-[4-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 465.97 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 46439728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).