2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide

C17H18N4OS2 — CID 17480395

IUPAC2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)NCCc2cccs2)cc1
InChIInChI=1S/C17H18N4OS2/c1-12-4-6-13(7-5-12)16-19-20-17(23)21(16)11-15(22)18-9-8-14-3-2-10-24-14/h2-7,10H,8-9,11H2,1H3,(H,18,22)(H,20,23)
InChIKeyJABJZZQXWPCNSN-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.34
Rot. Bonds6

About 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 17480395) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
PubChem CID17480395
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC Name2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)NCCc2cccs2)cc1
InChIInChI=1S/C17H18N4OS2/c1-12-4-6-13(7-5-12)16-19-20-17(23)21(16)11-15(22)18-9-8-14-3-2-10-24-14/h2-7,10H,8-9,11H2,1H3,(H,18,22)(H,20,23)
InChIKeyJABJZZQXWPCNSN-UHFFFAOYSA-N
XLogP3.34
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide (CID 17480395) is 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NCCc2cccs2)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The InChIKey is JABJZZQXWPCNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-12-4-6-13(7-5-12)16-19-20-17(23)21(16)11-15(22)18-9-8-14-3-2-10-24-14/h2-7,10H,8-9,11H2,1H3,(H,18,22)(H,20,23).
What are the key properties of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide?
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 358.49 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 17480395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).