1-(furan-3-yl)-2-(1-methyltriazol-4-yl)ethanone

C9H9N3O2 — CID 107047067

IUPAC1-(furan-3-yl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2ccoc2)nn1
InChIInChI=1S/C9H9N3O2/c1-12-5-8(10-11-12)4-9(13)7-2-3-14-6-7/h2-3,5-6H,4H2,1H3
InChIKeyJLAXWJCPLGWNGS-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.83
Rot. Bonds3

About 1-(furan-3-yl)-2-(1-methyltriazol-4-yl)ethanone

1-(furan-3-yl)-2-(1-methyltriazol-4-yl)ethanone (PubChem CID 107047067) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 1-(furan-3-yl)-2-(1-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(furan-3-yl)-2-(1-methyltriazol-4-yl)ethanone
PubChem CID107047067
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name1-(furan-3-yl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2ccoc2)nn1
InChIInChI=1S/C9H9N3O2/c1-12-5-8(10-11-12)4-9(13)7-2-3-14-6-7/h2-3,5-6H,4H2,1H3
InChIKeyJLAXWJCPLGWNGS-UHFFFAOYSA-N
XLogP0.83
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-3-yl)-2-(1-methyltriazol-4-yl)ethanone?
The IUPAC name of 1-(furan-3-yl)-2-(1-methyltriazol-4-yl)ethanone (CID 107047067) is 1-(furan-3-yl)-2-(1-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(furan-3-yl)-2-(1-methyltriazol-4-yl)ethanone?
The canonical SMILES for 1-(furan-3-yl)-2-(1-methyltriazol-4-yl)ethanone is Cn1cc(CC(=O)c2ccoc2)nn1.
What is the InChIKey of 1-(furan-3-yl)-2-(1-methyltriazol-4-yl)ethanone?
The InChIKey is JLAXWJCPLGWNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-12-5-8(10-11-12)4-9(13)7-2-3-14-6-7/h2-3,5-6H,4H2,1H3.
What are the key properties of 1-(furan-3-yl)-2-(1-methyltriazol-4-yl)ethanone?
1-(furan-3-yl)-2-(1-methyltriazol-4-yl)ethanone has a molecular weight of 191.19 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-3-yl)-2-(1-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 107047067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).