N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-naphthalen-2-yloxyacetamide

C22H20N4O2S — CID 46896159

IUPACN-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-naphthalen-2-yloxyacetamide
SMILESO=C(COc1ccc2ccccc2c1)NCc1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C22H20N4O2S/c27-21(15-28-19-11-10-17-8-4-5-9-18(17)12-19)23-13-20-24-25-22(29)26(20)14-16-6-2-1-3-7-16/h1-12H,13-15H2,(H,23,27)(H,25,29)
InChIKeyVVPGBWGAOSAYCB-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.84
Rot. Bonds7

About N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-naphthalen-2-yloxyacetamide

N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-naphthalen-2-yloxyacetamide (PubChem CID 46896159) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-naphthalen-2-yloxyacetamide.

Molecular Properties

Compound NameN-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-naphthalen-2-yloxyacetamide
PubChem CID46896159
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-naphthalen-2-yloxyacetamide
SMILESO=C(COc1ccc2ccccc2c1)NCc1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C22H20N4O2S/c27-21(15-28-19-11-10-17-8-4-5-9-18(17)12-19)23-13-20-24-25-22(29)26(20)14-16-6-2-1-3-7-16/h1-12H,13-15H2,(H,23,27)(H,25,29)
InChIKeyVVPGBWGAOSAYCB-UHFFFAOYSA-N
XLogP3.84
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-naphthalen-2-yloxyacetamide 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-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide
CID 4215513
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenoxy)acetamide
CID 99804477
2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-ethoxyphenyl)acetamide
CID 27167963
N-[(1-benzylbenzimidazol-2-yl)methyl]-2-phenoxyacetamide
CID 993353
[2-(benzylamino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 2365439
N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 3661891
N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 4136576
2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 25403084
2-phenyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 4289931
N-[(3,5-dimethoxyphenyl)methyl]-2-naphthalen-2-yloxyacetamide
CID 55577770
benzyl 2-[(2-naphthalen-2-yloxyacetyl)amino]acetate
CID 7980506
4-benzyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 854799

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-naphthalen-2-yloxyacetamide?
The IUPAC name of N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-naphthalen-2-yloxyacetamide (CID 46896159) is N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-naphthalen-2-yloxyacetamide.
What is the SMILES notation for N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-naphthalen-2-yloxyacetamide?
The canonical SMILES for N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-naphthalen-2-yloxyacetamide is O=C(COc1ccc2ccccc2c1)NCc1n[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-naphthalen-2-yloxyacetamide?
The InChIKey is VVPGBWGAOSAYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c27-21(15-28-19-11-10-17-8-4-5-9-18(17)12-19)23-13-20-24-25-22(29)26(20)14-16-6-2-1-3-7-16/h1-12H,13-15H2,(H,23,27)(H,25,29).
What are the key properties of N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-naphthalen-2-yloxyacetamide?
N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-naphthalen-2-yloxyacetamide has a molecular weight of 404.50 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-naphthalen-2-yloxyacetamide is sourced from PubChem (CID 46896159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).