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

C26H26N4O2S — CID 4752568

IUPAC2-[4-(2,5-dimethylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2nc(-c3ccccc3)n(-c3cc(C)ccc3C)c2=S)cc1
InChIInChI=1S/C26H26N4O2S/c1-4-32-22-14-12-21(13-15-22)27-24(31)17-29-26(33)30(23-16-18(2)10-11-19(23)3)25(28-29)20-8-6-5-7-9-20/h5-16H,4,17H2,1-3H3,(H,27,31)
InChIKeyPTSZOLTYHDVELV-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.72
Rot. Bonds7

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

2-[4-(2,5-dimethylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 4752568) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide
PubChem CID4752568
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name2-[4-(2,5-dimethylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2nc(-c3ccccc3)n(-c3cc(C)ccc3C)c2=S)cc1
InChIInChI=1S/C26H26N4O2S/c1-4-32-22-14-12-21(13-15-22)27-24(31)17-29-26(33)30(23-16-18(2)10-11-19(23)3)25(28-29)20-8-6-5-7-9-20/h5-16H,4,17H2,1-3H3,(H,27,31)
InChIKeyPTSZOLTYHDVELV-UHFFFAOYSA-N
XLogP5.72
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.72
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)-5-sulfanylidenetetrazol-1-yl]-N-phenylacetamide
CID 118985021
2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 988923
N-(2,5-dimethoxyphenyl)-2-[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide
CID 4752570
2-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-ethoxyphenyl)-2-oxoacetamide
CID 22515493
N-(4-ethoxyphenyl)-2-[2-methyl-7-(4-methylphenyl)-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16905952
N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46674384
N-(4-ethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide
CID 4751529
N-(4-ethoxyphenyl)-2-[4-methyl-2-(1,2,4-triazol-4-yl)phenoxy]acetamide
CID 46366665
2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-ethoxyphenyl)acetamide
CID 20919585
N-(4-ethoxyphenyl)-2-(11-methyl-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)acetamide
CID 50807196
N-(4-butoxyphenyl)-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetamide
CID 3229495
N-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53365804

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide (CID 4752568) is 2-[4-(2,5-dimethylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)Cn2nc(-c3ccccc3)n(-c3cc(C)ccc3C)c2=S)cc1.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is PTSZOLTYHDVELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-4-32-22-14-12-21(13-15-22)27-24(31)17-29-26(33)30(23-16-18(2)10-11-19(23)3)25(28-29)20-8-6-5-7-9-20/h5-16H,4,17H2,1-3H3,(H,27,31).
What are the key properties of 2-[4-(2,5-dimethylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide?
2-[4-(2,5-dimethylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 458.59 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 4752568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).