1-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-en-1-one

C13H9N3O2 — CID 2932856

IUPAC1-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccco1)n1nnc2ccccc21
InChIInChI=1S/C13H9N3O2/c17-13(8-7-10-4-3-9-18-10)16-12-6-2-1-5-11(12)14-15-16/h1-9H
InChIKeyJAZMWSMRXZBXDY-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.38
Rot. Bonds2

About 1-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-en-1-one

1-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 2932856) has the molecular formula C13H9N3O2 and a molecular weight of 239.23 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-en-1-one
PubChem CID2932856
Molecular FormulaC13H9N3O2
Molecular Weight239.23 g/mol
Exact Mass239.07
IUPAC Name1-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccco1)n1nnc2ccccc21
InChIInChI=1S/C13H9N3O2/c17-13(8-7-10-4-3-9-18-10)16-12-6-2-1-5-11(12)14-15-16/h1-9H
InChIKeyJAZMWSMRXZBXDY-UHFFFAOYSA-N
XLogP2.38
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-en-1-one (CID 2932856) is 1-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-en-1-one is O=C(C=Cc1ccco1)n1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is JAZMWSMRXZBXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2/c17-13(8-7-10-4-3-9-18-10)16-12-6-2-1-5-11(12)14-15-16/h1-9H.
What are the key properties of 1-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-en-1-one?
1-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 239.23 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 2932856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).