2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide

C12H13ClN4O2S — CID 46540579

IUPAC2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide
SMILESCCONC(=O)Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C12H13ClN4O2S/c1-2-19-16-10(18)7-17-11(14-15-12(17)20)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,15,20)(H,16,18)
InChIKeyLZRJOPSGBZPZEU-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.33
Rot. Bonds5

About 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide (PubChem CID 46540579) has the molecular formula C12H13ClN4O2S and a molecular weight of 312.78 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide
PubChem CID46540579
Molecular FormulaC12H13ClN4O2S
Molecular Weight312.78 g/mol
Exact Mass312.04
IUPAC Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide
SMILESCCONC(=O)Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C12H13ClN4O2S/c1-2-19-16-10(18)7-17-11(14-15-12(17)20)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,15,20)(H,16,18)
InChIKeyLZRJOPSGBZPZEU-UHFFFAOYSA-N
XLogP2.33
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide 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-ethoxy-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18169072
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide
CID 51315810
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide
CID 55436154
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-propoxyphenyl)acetamide
CID 46525977
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]acetamide
CID 46592766
2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide
CID 51315811
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenoxyethyl)acetamide
CID 27758281
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 27670434
N-[2-(4-chlorophenyl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 55953926
N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-hydroxybenzohydrazide
CID 27698436
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 42236857
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 24545535

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide (CID 46540579) is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide is CCONC(=O)Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide?
The InChIKey is LZRJOPSGBZPZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S/c1-2-19-16-10(18)7-17-11(14-15-12(17)20)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,15,20)(H,16,18).
What are the key properties of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide?
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide has a molecular weight of 312.78 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide is sourced from PubChem (CID 46540579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).