4-bromo-2,6-dichloro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide

C8H5BrCl2N4O2S — CID 62945488

IUPAC4-bromo-2,6-dichloro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncn[nH]1)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C8H5BrCl2N4O2S/c9-4-1-5(10)7(6(11)2-4)18(16,17)15-8-12-3-13-14-8/h1-3H,(H2,12,13,14,15)
InChIKeyZRIMHMYRZAGMQJ-UHFFFAOYSA-N
MW372.03 g/mol
LogP2.67
Rot. Bonds3

About 4-bromo-2,6-dichloro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide

4-bromo-2,6-dichloro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 62945488) has the molecular formula C8H5BrCl2N4O2S and a molecular weight of 372.03 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID62945488
Molecular FormulaC8H5BrCl2N4O2S
Molecular Weight372.03 g/mol
Exact Mass369.87
IUPAC Name4-bromo-2,6-dichloro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncn[nH]1)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C8H5BrCl2N4O2S/c9-4-1-5(10)7(6(11)2-4)18(16,17)15-8-12-3-13-14-8/h1-3H,(H2,12,13,14,15)
InChIKeyZRIMHMYRZAGMQJ-UHFFFAOYSA-N
XLogP2.67
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.03
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-2,6-dichloro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 62945488) is 4-bromo-2,6-dichloro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2,6-dichloro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncn[nH]1)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2,6-dichloro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is ZRIMHMYRZAGMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrCl2N4O2S/c9-4-1-5(10)7(6(11)2-4)18(16,17)15-8-12-3-13-14-8/h1-3H,(H2,12,13,14,15).
What are the key properties of 4-bromo-2,6-dichloro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
4-bromo-2,6-dichloro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 372.03 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 62945488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).