3-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

C15H11FN4O4S — CID 69139023

IUPAC3-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cc(S(=O)(=O)c2ccc(F)cc2)c[nH]1)C(=O)c1ncn[nH]1
InChIInChI=1S/C15H11FN4O4S/c16-9-1-3-11(4-2-9)25(23,24)12-5-10(17-7-12)6-13(21)14(22)15-18-8-19-20-15/h1-5,7-8,17H,6H2,(H,18,19,20)
InChIKeyPUQJAJSZVBRLAJ-UHFFFAOYSA-N
MW362.34 g/mol
LogP1.10
Rot. Bonds6

About 3-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

3-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69139023) has the molecular formula C15H11FN4O4S and a molecular weight of 362.34 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69139023
Molecular FormulaC15H11FN4O4S
Molecular Weight362.34 g/mol
Exact Mass362.05
IUPAC Name3-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cc(S(=O)(=O)c2ccc(F)cc2)c[nH]1)C(=O)c1ncn[nH]1
InChIInChI=1S/C15H11FN4O4S/c16-9-1-3-11(4-2-9)25(23,24)12-5-10(17-7-12)6-13(21)14(22)15-18-8-19-20-15/h1-5,7-8,17H,6H2,(H,18,19,20)
InChIKeyPUQJAJSZVBRLAJ-UHFFFAOYSA-N
XLogP1.10
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

3-[2-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69137997
3-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138290
3-[5-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138317
3-[4-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138481
3-[3-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138785
3-[2-[8-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138804
3-[3-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139009
3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139472
3-[3-[(2-fluorophenyl)methyl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139846
3-[3-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69140038
3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69140042
3-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69140637

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69139023) is 3-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is O=C(Cc1cc(S(=O)(=O)c2ccc(F)cc2)c[nH]1)C(=O)c1ncn[nH]1.
What is the InChIKey of 3-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is PUQJAJSZVBRLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O4S/c16-9-1-3-11(4-2-9)25(23,24)12-5-10(17-7-12)6-13(21)14(22)15-18-8-19-20-15/h1-5,7-8,17H,6H2,(H,18,19,20).
What are the key properties of 3-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 362.34 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69139023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).