3-[5-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

C15H11N3O5S — CID 69138570

IUPAC3-[5-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1ccc(S(=O)(=O)c2ccccc2)o1)C(=O)c1ncn[nH]1
InChIInChI=1S/C15H11N3O5S/c19-12(14(20)15-16-9-17-18-15)8-10-6-7-13(23-10)24(21,22)11-4-2-1-3-5-11/h1-7,9H,8H2,(H,16,17,18)
InChIKeyYWISRRXPJKPZLY-UHFFFAOYSA-N
MW345.34 g/mol
LogP1.23
Rot. Bonds6

About 3-[5-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

3-[5-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69138570) has the molecular formula C15H11N3O5S and a molecular weight of 345.34 g/mol. Its IUPAC name is 3-[5-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[5-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69138570
Molecular FormulaC15H11N3O5S
Molecular Weight345.34 g/mol
Exact Mass345.04
IUPAC Name3-[5-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1ccc(S(=O)(=O)c2ccccc2)o1)C(=O)c1ncn[nH]1
InChIInChI=1S/C15H11N3O5S/c19-12(14(20)15-16-9-17-18-15)8-10-6-7-13(23-10)24(21,22)11-4-2-1-3-5-11/h1-7,9H,8H2,(H,16,17,18)
InChIKeyYWISRRXPJKPZLY-UHFFFAOYSA-N
XLogP1.23
TPSA122.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[5-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69138570) is 3-[5-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[5-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[5-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is O=C(Cc1ccc(S(=O)(=O)c2ccccc2)o1)C(=O)c1ncn[nH]1.
What is the InChIKey of 3-[5-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is YWISRRXPJKPZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5S/c19-12(14(20)15-16-9-17-18-15)8-10-6-7-13(23-10)24(21,22)11-4-2-1-3-5-11/h1-7,9H,8H2,(H,16,17,18).
What are the key properties of 3-[5-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[5-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 345.34 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).