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

C8H7N3O2S — CID 2418824

IUPAC1-(furan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)c1ccco1
InChIInChI=1S/C8H7N3O2S/c12-6(7-2-1-3-13-7)4-14-8-9-5-10-11-8/h1-3,5H,4H2,(H,9,10,11)
InChIKeyUHYCGEMACRGOGH-UHFFFAOYSA-N
MW209.23 g/mol
LogP1.37
Rot. Bonds4

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

1-(furan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 2418824) has the molecular formula C8H7N3O2S and a molecular weight of 209.23 g/mol. Its IUPAC name is 1-(furan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(furan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID2418824
Molecular FormulaC8H7N3O2S
Molecular Weight209.23 g/mol
Exact Mass209.03
IUPAC Name1-(furan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)c1ccco1
InChIInChI=1S/C8H7N3O2S/c12-6(7-2-1-3-13-7)4-14-8-9-5-10-11-8/h1-3,5H,4H2,(H,9,10,11)
InChIKeyUHYCGEMACRGOGH-UHFFFAOYSA-N
XLogP1.37
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(furan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 2418824) is 1-(furan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(furan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(furan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is O=C(CSc1ncn[nH]1)c1ccco1.
What is the InChIKey of 1-(furan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is UHYCGEMACRGOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S/c12-6(7-2-1-3-13-7)4-14-8-9-5-10-11-8/h1-3,5H,4H2,(H,9,10,11).
What are the key properties of 1-(furan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(furan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 209.23 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 2418824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).