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

C15H11FN4O4S — CID 69139472

IUPAC3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1ccn(S(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ncn[nH]1
InChIInChI=1S/C15H11FN4O4S/c16-11-1-3-12(4-2-11)25(23,24)20-6-5-10(8-20)7-13(21)14(22)15-17-9-18-19-15/h1-6,8-9H,7H2,(H,17,18,19)
InChIKeyHGDZFJXAZCEDQR-UHFFFAOYSA-N
MW362.34 g/mol
LogP0.98
Rot. Bonds6

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

3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69139472) has the molecular formula C15H11FN4O4S and a molecular weight of 362.34 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69139472
Molecular FormulaC15H11FN4O4S
Molecular Weight362.34 g/mol
Exact Mass362.05
IUPAC Name3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1ccn(S(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ncn[nH]1
InChIInChI=1S/C15H11FN4O4S/c16-11-1-3-12(4-2-11)25(23,24)20-6-5-10(8-20)7-13(21)14(22)15-17-9-18-19-15/h1-6,8-9H,7H2,(H,17,18,19)
InChIKeyHGDZFJXAZCEDQR-UHFFFAOYSA-N
XLogP0.98
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2-fluorophenyl)methyl]pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138122
1-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138288
3-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138290
3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138312
3-[5-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138317
3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138432
3-[4-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138481
3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138614
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-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139023

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69139472) is 3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is O=C(Cc1ccn(S(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ncn[nH]1.
What is the InChIKey of 3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is HGDZFJXAZCEDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O4S/c16-11-1-3-12(4-2-11)25(23,24)20-6-5-10(8-20)7-13(21)14(22)15-17-9-18-19-15/h1-6,8-9H,7H2,(H,17,18,19).
What are the key properties of 3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 362.34 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69139472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).