2-(furan-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone

C8H7N3O2 — CID 83172715

IUPAC2-(furan-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone
SMILESO=C(Cc1ccco1)c1ncn[nH]1
InChIInChI=1S/C8H7N3O2/c12-7(8-9-5-10-11-8)4-6-2-1-3-13-6/h1-3,5H,4H2,(H,9,10,11)
InChIKeyCOLFFUSYCSTJBM-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.82
Rot. Bonds3

About 2-(furan-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone

2-(furan-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone (PubChem CID 83172715) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is 2-(furan-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone.

Molecular Properties

Compound Name2-(furan-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone
PubChem CID83172715
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Name2-(furan-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone
SMILESO=C(Cc1ccco1)c1ncn[nH]1
InChIInChI=1S/C8H7N3O2/c12-7(8-9-5-10-11-8)4-6-2-1-3-13-6/h1-3,5H,4H2,(H,9,10,11)
InChIKeyCOLFFUSYCSTJBM-UHFFFAOYSA-N
XLogP0.82
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone?
The IUPAC name of 2-(furan-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone (CID 83172715) is 2-(furan-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone.
What is the SMILES notation for 2-(furan-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone?
The canonical SMILES for 2-(furan-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone is O=C(Cc1ccco1)c1ncn[nH]1.
What is the InChIKey of 2-(furan-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone?
The InChIKey is COLFFUSYCSTJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c12-7(8-9-5-10-11-8)4-6-2-1-3-13-6/h1-3,5H,4H2,(H,9,10,11).
What are the key properties of 2-(furan-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone?
2-(furan-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone has a molecular weight of 177.16 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone is sourced from PubChem (CID 83172715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).