1-(5-phenacylsulfanyl-1,2,4-triazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one

C17H13N3O2S2 — CID 3396422

IUPAC1-(5-phenacylsulfanyl-1,2,4-triazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(CSc1ncnn1C(=O)C=Cc1cccs1)c1ccccc1
InChIInChI=1S/C17H13N3O2S2/c21-15(13-5-2-1-3-6-13)11-24-17-18-12-19-20(17)16(22)9-8-14-7-4-10-23-14/h1-10,12H,11H2
InChIKeyGTKXJCWWHNSKRO-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.67
Rot. Bonds6

About 1-(5-phenacylsulfanyl-1,2,4-triazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one

1-(5-phenacylsulfanyl-1,2,4-triazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 3396422) has the molecular formula C17H13N3O2S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-(5-phenacylsulfanyl-1,2,4-triazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-(5-phenacylsulfanyl-1,2,4-triazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one
PubChem CID3396422
Molecular FormulaC17H13N3O2S2
Molecular Weight355.44 g/mol
Exact Mass355.04
IUPAC Name1-(5-phenacylsulfanyl-1,2,4-triazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(CSc1ncnn1C(=O)C=Cc1cccs1)c1ccccc1
InChIInChI=1S/C17H13N3O2S2/c21-15(13-5-2-1-3-6-13)11-24-17-18-12-19-20(17)16(22)9-8-14-7-4-10-23-14/h1-10,12H,11H2
InChIKeyGTKXJCWWHNSKRO-UHFFFAOYSA-N
XLogP3.67
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-phenacylsulfanyl-1,2,4-triazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 1-(5-phenacylsulfanyl-1,2,4-triazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one (CID 3396422) is 1-(5-phenacylsulfanyl-1,2,4-triazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 1-(5-phenacylsulfanyl-1,2,4-triazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 1-(5-phenacylsulfanyl-1,2,4-triazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one is O=C(CSc1ncnn1C(=O)C=Cc1cccs1)c1ccccc1.
What is the InChIKey of 1-(5-phenacylsulfanyl-1,2,4-triazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is GTKXJCWWHNSKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S2/c21-15(13-5-2-1-3-6-13)11-24-17-18-12-19-20(17)16(22)9-8-14-7-4-10-23-14/h1-10,12H,11H2.
What are the key properties of 1-(5-phenacylsulfanyl-1,2,4-triazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
1-(5-phenacylsulfanyl-1,2,4-triazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 355.44 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenacylsulfanyl-1,2,4-triazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 3396422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).