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

C16H13N3O5S — CID 69137827

IUPAC1-[3-(benzenesulfonylmethyl)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)c1occc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13N3O5S/c20-13(8-14(21)16-17-10-18-19-16)15-11(6-7-24-15)9-25(22,23)12-4-2-1-3-5-12/h1-8,10,21H,9H2,(H,17,18,19)
InChIKeyOYVMWHHPAIGCNN-UHFFFAOYSA-N
MW359.36 g/mol
LogP2.15
Rot. Bonds6

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

1-[3-(benzenesulfonylmethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69137827) has the molecular formula C16H13N3O5S and a molecular weight of 359.36 g/mol. Its IUPAC name is 1-[3-(benzenesulfonylmethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(benzenesulfonylmethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69137827
Molecular FormulaC16H13N3O5S
Molecular Weight359.36 g/mol
Exact Mass359.06
IUPAC Name1-[3-(benzenesulfonylmethyl)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)c1occc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13N3O5S/c20-13(8-14(21)16-17-10-18-19-16)15-11(6-7-24-15)9-25(22,23)12-4-2-1-3-5-12/h1-8,10,21H,9H2,(H,17,18,19)
InChIKeyOYVMWHHPAIGCNN-UHFFFAOYSA-N
XLogP2.15
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.15
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'}

Analyze 1-[3-(benzenesulfonylmethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonylmethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[3-(benzenesulfonylmethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69137827) is 1-[3-(benzenesulfonylmethyl)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-(benzenesulfonylmethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[3-(benzenesulfonylmethyl)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)c1occc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonylmethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is OYVMWHHPAIGCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5S/c20-13(8-14(21)16-17-10-18-19-16)15-11(6-7-24-15)9-25(22,23)12-4-2-1-3-5-12/h1-8,10,21H,9H2,(H,17,18,19).
What are the key properties of 1-[3-(benzenesulfonylmethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
1-[3-(benzenesulfonylmethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 359.36 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonylmethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69137827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).