2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-ethoxyphenyl)acetamide

C19H20N4O2S — CID 27167963

IUPAC2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)Cc2n[nH]c(=S)n2Cc2ccccc2)cc1
InChIInChI=1S/C19H20N4O2S/c1-2-25-16-10-8-15(9-11-16)20-18(24)12-17-21-22-19(26)23(17)13-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,20,24)(H,22,26)
InChIKeyOIUKENRASOQLHI-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.57
Rot. Bonds7

About 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-ethoxyphenyl)acetamide

2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-ethoxyphenyl)acetamide (PubChem CID 27167963) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-ethoxyphenyl)acetamide
PubChem CID27167963
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)Cc2n[nH]c(=S)n2Cc2ccccc2)cc1
InChIInChI=1S/C19H20N4O2S/c1-2-25-16-10-8-15(9-11-16)20-18(24)12-17-21-22-19(26)23(17)13-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,20,24)(H,22,26)
InChIKeyOIUKENRASOQLHI-UHFFFAOYSA-N
XLogP3.57
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[(1R)-1-(4-chlorophenyl)propyl]acetamide
CID 41490393
2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methylphenyl)acetamide
CID 1092742
N-(4-phenoxyphenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 33238549
4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione
CID 13402331
2-(4-benzylpiperazin-1-yl)-N-(4-ethoxyphenyl)-2-oxoacetamide
CID 44902030
N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-naphthalen-2-yloxyacetamide
CID 46896159
N-[4-(4-ethoxyphenoxy)phenyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 24575664
N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46674384
N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 42005355
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)acetamide
CID 2289388
1-(4-ethoxyphenyl)-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea
CID 91644312
N-(4-ethoxyphenyl)-2-pyridin-2-ylacetamide
CID 110696990

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-ethoxyphenyl)acetamide (CID 27167963) is 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)Cc2n[nH]c(=S)n2Cc2ccccc2)cc1.
What is the InChIKey of 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-ethoxyphenyl)acetamide?
The InChIKey is OIUKENRASOQLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-2-25-16-10-8-15(9-11-16)20-18(24)12-17-21-22-19(26)23(17)13-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,20,24)(H,22,26).
What are the key properties of 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-ethoxyphenyl)acetamide?
2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-ethoxyphenyl)acetamide has a molecular weight of 368.46 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 27167963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).