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

C16H15ClN4OS2 — CID 24544109

IUPAC2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NCCc1cccs1
InChIInChI=1S/C16H15ClN4OS2/c17-12-5-3-11(4-6-12)15-19-20-16(23)21(15)10-14(22)18-8-7-13-2-1-9-24-13/h1-6,9H,7-8,10H2,(H,18,22)(H,20,23)
InChIKeyGKVKUKWRVMOWFI-UHFFFAOYSA-N
MW378.91 g/mol
LogP3.68
Rot. Bonds6

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

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 24544109) has the molecular formula C16H15ClN4OS2 and a molecular weight of 378.91 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
PubChem CID24544109
Molecular FormulaC16H15ClN4OS2
Molecular Weight378.91 g/mol
Exact Mass378.04
IUPAC Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NCCc1cccs1
InChIInChI=1S/C16H15ClN4OS2/c17-12-5-3-11(4-6-12)15-19-20-16(23)21(15)10-14(22)18-8-7-13-2-1-9-24-13/h1-6,9H,7-8,10H2,(H,18,22)(H,20,23)
InChIKeyGKVKUKWRVMOWFI-UHFFFAOYSA-N
XLogP3.68
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.91
LogP ≤ 53.68
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-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide (CID 24544109) is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide is O=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NCCc1cccs1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The InChIKey is GKVKUKWRVMOWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4OS2/c17-12-5-3-11(4-6-12)15-19-20-16(23)21(15)10-14(22)18-8-7-13-2-1-9-24-13/h1-6,9H,7-8,10H2,(H,18,22)(H,20,23).
What are the key properties of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide?
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 378.91 g/mol, XLogP of 3.68, 6 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-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 24544109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).