2-ethyl-1-(3-propoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)hexan-1-one

C17H25N3O2S — CID 42731249

IUPAC2-ethyl-1-(3-propoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)hexan-1-one
SMILESCCCCC(CC)C(=O)n1nc(OCCC)nc1-c1cccs1
InChIInChI=1S/C17H25N3O2S/c1-4-7-9-13(6-3)16(21)20-15(14-10-8-12-23-14)18-17(19-20)22-11-5-2/h8,10,12-13H,4-7,9,11H2,1-3H3
InChIKeyKGIUXQIJKUUIGV-UHFFFAOYSA-N
MW335.47 g/mol
LogP4.65
Rot. Bonds9

About 2-ethyl-1-(3-propoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)hexan-1-one

2-ethyl-1-(3-propoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)hexan-1-one (PubChem CID 42731249) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-ethyl-1-(3-propoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)hexan-1-one.

Molecular Properties

Compound Name2-ethyl-1-(3-propoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)hexan-1-one
PubChem CID42731249
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name2-ethyl-1-(3-propoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)hexan-1-one
SMILESCCCCC(CC)C(=O)n1nc(OCCC)nc1-c1cccs1
InChIInChI=1S/C17H25N3O2S/c1-4-7-9-13(6-3)16(21)20-15(14-10-8-12-23-14)18-17(19-20)22-11-5-2/h8,10,12-13H,4-7,9,11H2,1-3H3
InChIKeyKGIUXQIJKUUIGV-UHFFFAOYSA-N
XLogP4.65
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(3-propoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)hexan-1-one?
The IUPAC name of 2-ethyl-1-(3-propoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)hexan-1-one (CID 42731249) is 2-ethyl-1-(3-propoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)hexan-1-one.
What is the SMILES notation for 2-ethyl-1-(3-propoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)hexan-1-one?
The canonical SMILES for 2-ethyl-1-(3-propoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)hexan-1-one is CCCCC(CC)C(=O)n1nc(OCCC)nc1-c1cccs1.
What is the InChIKey of 2-ethyl-1-(3-propoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)hexan-1-one?
The InChIKey is KGIUXQIJKUUIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-4-7-9-13(6-3)16(21)20-15(14-10-8-12-23-14)18-17(19-20)22-11-5-2/h8,10,12-13H,4-7,9,11H2,1-3H3.
What are the key properties of 2-ethyl-1-(3-propoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)hexan-1-one?
2-ethyl-1-(3-propoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)hexan-1-one has a molecular weight of 335.47 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(3-propoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)hexan-1-one is sourced from PubChem (CID 42731249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).