7-(triazol-1-yl)-1H-isochromen-4-one

C11H9N3O2 — CID 176898516

IUPAC7-(triazol-1-yl)-1H-isochromen-4-one
SMILESO=C1COCc2cc(-n3ccnn3)ccc21
InChIInChI=1S/C11H9N3O2/c15-11-7-16-6-8-5-9(1-2-10(8)11)14-4-3-12-13-14/h1-5H,6-7H2
InChIKeyOHSGJTRHEJZLEH-UHFFFAOYSA-N
MW215.21 g/mol
LogP0.98
Rot. Bonds1

About 7-(triazol-1-yl)-1H-isochromen-4-one

7-(triazol-1-yl)-1H-isochromen-4-one (PubChem CID 176898516) has the molecular formula C11H9N3O2 and a molecular weight of 215.21 g/mol. Its IUPAC name is 7-(triazol-1-yl)-1H-isochromen-4-one.

Molecular Properties

Compound Name7-(triazol-1-yl)-1H-isochromen-4-one
PubChem CID176898516
Molecular FormulaC11H9N3O2
Molecular Weight215.21 g/mol
Exact Mass215.07
IUPAC Name7-(triazol-1-yl)-1H-isochromen-4-one
SMILESO=C1COCc2cc(-n3ccnn3)ccc21
InChIInChI=1S/C11H9N3O2/c15-11-7-16-6-8-5-9(1-2-10(8)11)14-4-3-12-13-14/h1-5H,6-7H2
InChIKeyOHSGJTRHEJZLEH-UHFFFAOYSA-N
XLogP0.98
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(triazol-1-yl)-1H-isochromen-4-one?
The IUPAC name of 7-(triazol-1-yl)-1H-isochromen-4-one (CID 176898516) is 7-(triazol-1-yl)-1H-isochromen-4-one.
What is the SMILES notation for 7-(triazol-1-yl)-1H-isochromen-4-one?
The canonical SMILES for 7-(triazol-1-yl)-1H-isochromen-4-one is O=C1COCc2cc(-n3ccnn3)ccc21.
What is the InChIKey of 7-(triazol-1-yl)-1H-isochromen-4-one?
The InChIKey is OHSGJTRHEJZLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2/c15-11-7-16-6-8-5-9(1-2-10(8)11)14-4-3-12-13-14/h1-5H,6-7H2.
What are the key properties of 7-(triazol-1-yl)-1H-isochromen-4-one?
7-(triazol-1-yl)-1H-isochromen-4-one has a molecular weight of 215.21 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(triazol-1-yl)-1H-isochromen-4-one is sourced from PubChem (CID 176898516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).