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

C15H11ClN4O4S — CID 69140800

IUPAC3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cccn1S(=O)(=O)c1ccc(Cl)cc1)C(=O)c1ncn[nH]1
InChIInChI=1S/C15H11ClN4O4S/c16-10-3-5-12(6-4-10)25(23,24)20-7-1-2-11(20)8-13(21)14(22)15-17-9-18-19-15/h1-7,9H,8H2,(H,17,18,19)
InChIKeyGPJIGNGCKOLPLT-UHFFFAOYSA-N
MW378.80 g/mol
LogP1.49
Rot. Bonds6

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

3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69140800) has the molecular formula C15H11ClN4O4S and a molecular weight of 378.80 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69140800
Molecular FormulaC15H11ClN4O4S
Molecular Weight378.80 g/mol
Exact Mass378.02
IUPAC Name3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cccn1S(=O)(=O)c1ccc(Cl)cc1)C(=O)c1ncn[nH]1
InChIInChI=1S/C15H11ClN4O4S/c16-10-3-5-12(6-4-10)25(23,24)20-7-1-2-11(20)8-13(21)14(22)15-17-9-18-19-15/h1-7,9H,8H2,(H,17,18,19)
InChIKeyGPJIGNGCKOLPLT-UHFFFAOYSA-N
XLogP1.49
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.80
LogP ≤ 51.49
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69140800) is 3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is O=C(Cc1cccn1S(=O)(=O)c1ccc(Cl)cc1)C(=O)c1ncn[nH]1.
What is the InChIKey of 3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is GPJIGNGCKOLPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O4S/c16-10-3-5-12(6-4-10)25(23,24)20-7-1-2-11(20)8-13(21)14(22)15-17-9-18-19-15/h1-7,9H,8H2,(H,17,18,19).
What are the key properties of 3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 378.80 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69140800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).