1-(benzotriazol-1-yl)-3-thiophen-2-ylsulfanylpropan-2-one

C13H11N3OS2 — CID 3800550

IUPAC1-(benzotriazol-1-yl)-3-thiophen-2-ylsulfanylpropan-2-one
SMILESO=C(CSc1cccs1)Cn1nnc2ccccc21
InChIInChI=1S/C13H11N3OS2/c17-10(9-19-13-6-3-7-18-13)8-16-12-5-2-1-4-11(12)14-15-16/h1-7H,8-9H2
InChIKeyZGSZKJZFDZBQRH-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.85
Rot. Bonds5

About 1-(benzotriazol-1-yl)-3-thiophen-2-ylsulfanylpropan-2-one

1-(benzotriazol-1-yl)-3-thiophen-2-ylsulfanylpropan-2-one (PubChem CID 3800550) has the molecular formula C13H11N3OS2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-3-thiophen-2-ylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-3-thiophen-2-ylsulfanylpropan-2-one
PubChem CID3800550
Molecular FormulaC13H11N3OS2
Molecular Weight289.38 g/mol
Exact Mass289.03
IUPAC Name1-(benzotriazol-1-yl)-3-thiophen-2-ylsulfanylpropan-2-one
SMILESO=C(CSc1cccs1)Cn1nnc2ccccc21
InChIInChI=1S/C13H11N3OS2/c17-10(9-19-13-6-3-7-18-13)8-16-12-5-2-1-4-11(12)14-15-16/h1-7H,8-9H2
InChIKeyZGSZKJZFDZBQRH-UHFFFAOYSA-N
XLogP2.85
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-3-thiophen-2-ylsulfanylpropan-2-one?
The IUPAC name of 1-(benzotriazol-1-yl)-3-thiophen-2-ylsulfanylpropan-2-one (CID 3800550) is 1-(benzotriazol-1-yl)-3-thiophen-2-ylsulfanylpropan-2-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)-3-thiophen-2-ylsulfanylpropan-2-one?
The canonical SMILES for 1-(benzotriazol-1-yl)-3-thiophen-2-ylsulfanylpropan-2-one is O=C(CSc1cccs1)Cn1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-3-thiophen-2-ylsulfanylpropan-2-one?
The InChIKey is ZGSZKJZFDZBQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS2/c17-10(9-19-13-6-3-7-18-13)8-16-12-5-2-1-4-11(12)14-15-16/h1-7H,8-9H2.
What are the key properties of 1-(benzotriazol-1-yl)-3-thiophen-2-ylsulfanylpropan-2-one?
1-(benzotriazol-1-yl)-3-thiophen-2-ylsulfanylpropan-2-one has a molecular weight of 289.38 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-3-thiophen-2-ylsulfanylpropan-2-one is sourced from PubChem (CID 3800550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).