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

C15H12N4O4S — CID 69138959

IUPAC3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cccn1S(=O)(=O)c1ccccc1)C(=O)c1ncn[nH]1
InChIInChI=1S/C15H12N4O4S/c20-13(14(21)15-16-10-17-18-15)9-11-5-4-8-19(11)24(22,23)12-6-2-1-3-7-12/h1-8,10H,9H2,(H,16,17,18)
InChIKeyKHAVICRAAQFIGH-UHFFFAOYSA-N
MW344.35 g/mol
LogP0.84
Rot. Bonds6

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

3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69138959) has the molecular formula C15H12N4O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69138959
Molecular FormulaC15H12N4O4S
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC Name3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cccn1S(=O)(=O)c1ccccc1)C(=O)c1ncn[nH]1
InChIInChI=1S/C15H12N4O4S/c20-13(14(21)15-16-10-17-18-15)9-11-5-4-8-19(11)24(22,23)12-6-2-1-3-7-12/h1-8,10H,9H2,(H,16,17,18)
InChIKeyKHAVICRAAQFIGH-UHFFFAOYSA-N
XLogP0.84
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 50.84
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-(benzenesulfonyl)pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69138959) is 3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is O=C(Cc1cccn1S(=O)(=O)c1ccccc1)C(=O)c1ncn[nH]1.
What is the InChIKey of 3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is KHAVICRAAQFIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S/c20-13(14(21)15-16-10-17-18-15)9-11-5-4-8-19(11)24(22,23)12-6-2-1-3-7-12/h1-8,10H,9H2,(H,16,17,18).
What are the key properties of 3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 344.35 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).