2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide

C20H21ClN4O2S — CID 988923

IUPAC2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2nc(-c3ccccc3Cl)n(CC)c2=S)cc1
InChIInChI=1S/C20H21ClN4O2S/c1-3-24-19(16-7-5-6-8-17(16)21)23-25(20(24)28)13-18(26)22-14-9-11-15(12-10-14)27-4-2/h5-12H,3-4,13H2,1-2H3,(H,22,26)
InChIKeyDXJNMCAGRBCYBR-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.79
Rot. Bonds7

About 2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide

2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 988923) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide
PubChem CID988923
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2nc(-c3ccccc3Cl)n(CC)c2=S)cc1
InChIInChI=1S/C20H21ClN4O2S/c1-3-24-19(16-7-5-6-8-17(16)21)23-25(20(24)28)13-18(26)22-14-9-11-15(12-10-14)27-4-2/h5-12H,3-4,13H2,1-2H3,(H,22,26)
InChIKeyDXJNMCAGRBCYBR-UHFFFAOYSA-N
XLogP4.79
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,5-dimethylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 4752568
N-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3711074
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 19526063
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3352293
2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-ethoxyphenyl)acetamide
CID 20919585
N-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2039478
N-(4-ethoxyphenyl)-2-[5-methyl-2-(2-methylphenyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 50750600
2-(6,7-dimethyl-4-oxopyrazolo[4,3-d]triazin-3-yl)-N-(4-ethoxyphenyl)acetamide
CID 39890776
2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 20970562
N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidenequinazolin-1-yl)acetamide
CID 4750859
2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4240453
N-(4-ethoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942054

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide (CID 988923) is 2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)Cn2nc(-c3ccccc3Cl)n(CC)c2=S)cc1.
What is the InChIKey of 2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is DXJNMCAGRBCYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-3-24-19(16-7-5-6-8-17(16)21)23-25(20(24)28)13-18(26)22-14-9-11-15(12-10-14)27-4-2/h5-12H,3-4,13H2,1-2H3,(H,22,26).
What are the key properties of 2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide?
2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 416.93 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 988923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).