1-[3-(benzenesulfonyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

C15H11N3O5S — CID 69138310

IUPAC1-[3-(benzenesulfonyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ncn[nH]1)c1occc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H11N3O5S/c19-11(8-12(20)15-16-9-17-18-15)14-13(6-7-23-14)24(21,22)10-4-2-1-3-5-10/h1-9,20H,(H,16,17,18)
InChIKeyBHPZSVXZHAARMS-UHFFFAOYSA-N
MW345.34 g/mol
LogP2.01
Rot. Bonds5

About 1-[3-(benzenesulfonyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

1-[3-(benzenesulfonyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69138310) has the molecular formula C15H11N3O5S and a molecular weight of 345.34 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69138310
Molecular FormulaC15H11N3O5S
Molecular Weight345.34 g/mol
Exact Mass345.04
IUPAC Name1-[3-(benzenesulfonyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ncn[nH]1)c1occc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H11N3O5S/c19-11(8-12(20)15-16-9-17-18-15)14-13(6-7-23-14)24(21,22)10-4-2-1-3-5-10/h1-9,20H,(H,16,17,18)
InChIKeyBHPZSVXZHAARMS-UHFFFAOYSA-N
XLogP2.01
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[3-(benzenesulfonyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69138310) is 1-[3-(benzenesulfonyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[3-(benzenesulfonyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[3-(benzenesulfonyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1ncn[nH]1)c1occc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is BHPZSVXZHAARMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5S/c19-11(8-12(20)15-16-9-17-18-15)14-13(6-7-23-14)24(21,22)10-4-2-1-3-5-10/h1-9,20H,(H,16,17,18).
What are the key properties of 1-[3-(benzenesulfonyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
1-[3-(benzenesulfonyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 345.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).