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

C15H10FN3O4S2 — CID 69141203

IUPAC1-[5-(4-fluorophenyl)sulfonylthiophen-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)c1ccc(S(=O)(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C15H10FN3O4S2/c16-9-1-3-10(4-2-9)25(22,23)14-6-5-13(24-14)11(20)7-12(21)15-17-8-18-19-15/h1-8,21H,(H,17,18,19)
InChIKeyYGYWEEODUKCEDS-UHFFFAOYSA-N
MW379.39 g/mol
LogP2.62
Rot. Bonds5

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

1-[5-(4-fluorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69141203) has the molecular formula C15H10FN3O4S2 and a molecular weight of 379.39 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69141203
Molecular FormulaC15H10FN3O4S2
Molecular Weight379.39 g/mol
Exact Mass379.01
IUPAC Name1-[5-(4-fluorophenyl)sulfonylthiophen-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)c1ccc(S(=O)(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C15H10FN3O4S2/c16-9-1-3-10(4-2-9)25(22,23)14-6-5-13(24-14)11(20)7-12(21)15-17-8-18-19-15/h1-8,21H,(H,17,18,19)
InChIKeyYGYWEEODUKCEDS-UHFFFAOYSA-N
XLogP2.62
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.62
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-[5-(4-fluorophenyl)sulfonylthiophen-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

Related Compounds

1-[4-(4-fluorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139552
1-[2-(4-fluorophenyl)sulfonylpyrazol-3-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139005
1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69140918
1-[3-(benzenesulfonyl)-5-(2-phenylethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139428
(Z)-1-[5-(2,4-difluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 22209646
1-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138476
3-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69141828
3-[5-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138317
1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69141229
N-[5-(4-fluorophenyl)sulfonylthiophen-2-yl]-1-hydroxycyclopropane-1-carboxamide
CID 174855941
3-hydroxy-1-(3-thiophen-2-ylfuran-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 174449645
3-[4-(4-fluorophenyl)sulfonyl-1H-pyrazol-5-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139251

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[5-(4-fluorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69141203) is 1-[5-(4-fluorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[5-(4-fluorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[5-(4-fluorophenyl)sulfonylthiophen-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)c1ccc(S(=O)(=O)c2ccc(F)cc2)s1.
What is the InChIKey of 1-[5-(4-fluorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is YGYWEEODUKCEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O4S2/c16-9-1-3-10(4-2-9)25(22,23)14-6-5-13(24-14)11(20)7-12(21)15-17-8-18-19-15/h1-8,21H,(H,17,18,19).
What are the key properties of 1-[5-(4-fluorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
1-[5-(4-fluorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 379.39 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69141203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).