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

C15H11FN4O4S — CID 69138288

IUPAC1-[1-(4-fluorophenyl)sulfonylpyrrol-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)c1cccn1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H11FN4O4S/c16-10-3-5-11(6-4-10)25(23,24)20-7-1-2-12(20)13(21)8-14(22)15-17-9-18-19-15/h1-9,22H,(H,17,18,19)
InChIKeySZJCYJZLUYJPLC-UHFFFAOYSA-N
MW362.34 g/mol
LogP1.76
Rot. Bonds5

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

1-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69138288) has the molecular formula C15H11FN4O4S and a molecular weight of 362.34 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69138288
Molecular FormulaC15H11FN4O4S
Molecular Weight362.34 g/mol
Exact Mass362.05
IUPAC Name1-[1-(4-fluorophenyl)sulfonylpyrrol-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)c1cccn1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H11FN4O4S/c16-10-3-5-11(6-4-10)25(23,24)20-7-1-2-12(20)13(21)8-14(22)15-17-9-18-19-15/h1-9,22H,(H,17,18,19)
InChIKeySZJCYJZLUYJPLC-UHFFFAOYSA-N
XLogP1.76
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 51.76
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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Related Compounds

(Z)-1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 87712403
1-(4-fluorophenyl)sulfonyl-4-[1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
CID 69137921
1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138121
3-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138290
1-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138557
1-[4-ethyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138974
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-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid
CID 69139108
1-[1-(4-fluorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139164
3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139472
1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139483
1-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139687

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69138288) is 1-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[1-(4-fluorophenyl)sulfonylpyrrol-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)c1cccn1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is SZJCYJZLUYJPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O4S/c16-10-3-5-11(6-4-10)25(23,24)20-7-1-2-12(20)13(21)8-14(22)15-17-9-18-19-15/h1-9,22H,(H,17,18,19).
What are the key properties of 1-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
1-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 362.34 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).