4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]benzenesulfonamide

C13H12N6O2S — CID 672366

IUPAC4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cccc2C=Nn2cnnc2)cc1
InChIInChI=1S/C13H12N6O2S/c14-22(20,21)13-5-3-11(4-6-13)19-7-1-2-12(19)8-17-18-9-15-16-10-18/h1-10H,(H2,14,20,21)
InChIKeyBEHLGQONDFVOOM-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.60
Rot. Bonds4

About 4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]benzenesulfonamide

4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]benzenesulfonamide (PubChem CID 672366) has the molecular formula C13H12N6O2S and a molecular weight of 316.35 g/mol. Its IUPAC name is 4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]benzenesulfonamide
PubChem CID672366
Molecular FormulaC13H12N6O2S
Molecular Weight316.35 g/mol
Exact Mass316.07
IUPAC Name4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cccc2C=Nn2cnnc2)cc1
InChIInChI=1S/C13H12N6O2S/c14-22(20,21)13-5-3-11(4-6-13)19-7-1-2-12(19)8-17-18-9-15-16-10-18/h1-10H,(H2,14,20,21)
InChIKeyBEHLGQONDFVOOM-UHFFFAOYSA-N
XLogP0.60
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]benzenesulfonamide (CID 672366) is 4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cccc2C=Nn2cnnc2)cc1.
What is the InChIKey of 4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]benzenesulfonamide?
The InChIKey is BEHLGQONDFVOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2S/c14-22(20,21)13-5-3-11(4-6-13)19-7-1-2-12(19)8-17-18-9-15-16-10-18/h1-10H,(H2,14,20,21).
What are the key properties of 4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]benzenesulfonamide?
4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]benzenesulfonamide has a molecular weight of 316.35 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 672366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).