4-[3-(2-bromophenyl)-5-oxo-1H-1,2,4-triazol-2-yl]benzenesulfonamide

C14H11BrN4O3S — CID 10250070

IUPAC4-[3-(2-bromophenyl)-5-oxo-1H-1,2,4-triazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2[nH]c(=O)nc2-c2ccccc2Br)cc1
InChIInChI=1S/C14H11BrN4O3S/c15-12-4-2-1-3-11(12)13-17-14(20)18-19(13)9-5-7-10(8-6-9)23(16,21)22/h1-8H,(H,18,20)(H2,16,21,22)
InChIKeyBBUOXSFXELHDSF-UHFFFAOYSA-N
MW395.24 g/mol
LogP1.64
Rot. Bonds3

About 4-[3-(2-bromophenyl)-5-oxo-1H-1,2,4-triazol-2-yl]benzenesulfonamide

4-[3-(2-bromophenyl)-5-oxo-1H-1,2,4-triazol-2-yl]benzenesulfonamide (PubChem CID 10250070) has the molecular formula C14H11BrN4O3S and a molecular weight of 395.24 g/mol. Its IUPAC name is 4-[3-(2-bromophenyl)-5-oxo-1H-1,2,4-triazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(2-bromophenyl)-5-oxo-1H-1,2,4-triazol-2-yl]benzenesulfonamide
PubChem CID10250070
Molecular FormulaC14H11BrN4O3S
Molecular Weight395.24 g/mol
Exact Mass393.97
IUPAC Name4-[3-(2-bromophenyl)-5-oxo-1H-1,2,4-triazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2[nH]c(=O)nc2-c2ccccc2Br)cc1
InChIInChI=1S/C14H11BrN4O3S/c15-12-4-2-1-3-11(12)13-17-14(20)18-19(13)9-5-7-10(8-6-9)23(16,21)22/h1-8H,(H,18,20)(H2,16,21,22)
InChIKeyBBUOXSFXELHDSF-UHFFFAOYSA-N
XLogP1.64
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromophenyl)-5-oxo-1H-1,2,4-triazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(2-bromophenyl)-5-oxo-1H-1,2,4-triazol-2-yl]benzenesulfonamide (CID 10250070) is 4-[3-(2-bromophenyl)-5-oxo-1H-1,2,4-triazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(2-bromophenyl)-5-oxo-1H-1,2,4-triazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(2-bromophenyl)-5-oxo-1H-1,2,4-triazol-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2[nH]c(=O)nc2-c2ccccc2Br)cc1.
What is the InChIKey of 4-[3-(2-bromophenyl)-5-oxo-1H-1,2,4-triazol-2-yl]benzenesulfonamide?
The InChIKey is BBUOXSFXELHDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O3S/c15-12-4-2-1-3-11(12)13-17-14(20)18-19(13)9-5-7-10(8-6-9)23(16,21)22/h1-8H,(H,18,20)(H2,16,21,22).
What are the key properties of 4-[3-(2-bromophenyl)-5-oxo-1H-1,2,4-triazol-2-yl]benzenesulfonamide?
4-[3-(2-bromophenyl)-5-oxo-1H-1,2,4-triazol-2-yl]benzenesulfonamide has a molecular weight of 395.24 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromophenyl)-5-oxo-1H-1,2,4-triazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 10250070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).