2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C11H12Br2N4O2S — CID 47318751

IUPAC2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C11H12Br2N4O2S/c1-2-17-7-14-16-11(17)6-15-20(18,19)10-5-8(12)3-4-9(10)13/h3-5,7,15H,2,6H2,1H3
InChIKeyIXUCPHVEWBQVHE-UHFFFAOYSA-N
MW424.12 g/mol
LogP2.30
Rot. Bonds5

About 2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 47318751) has the molecular formula C11H12Br2N4O2S and a molecular weight of 424.12 g/mol. Its IUPAC name is 2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID47318751
Molecular FormulaC11H12Br2N4O2S
Molecular Weight424.12 g/mol
Exact Mass421.90
IUPAC Name2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C11H12Br2N4O2S/c1-2-17-7-14-16-11(17)6-15-20(18,19)10-5-8(12)3-4-9(10)13/h3-5,7,15H,2,6H2,1H3
InChIKeyIXUCPHVEWBQVHE-UHFFFAOYSA-N
XLogP2.30
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.12
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide
CID 103768324
5-amino-3-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide
CID 106301754
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(methylamino)benzenesulfonamide
CID 106304082
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3,4-trifluorobenzenesulfonamide
CID 47064982
4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 60539732
5-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-methyltriazole-4-sulfonamide
CID 106898518
5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,4-difluorobenzenesulfonamide
CID 106301764
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 60539832
5-bromo-2-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 47158433
5-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylfuran-3-sulfonamide
CID 106304313
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-hydrazinylbenzenesulfonamide
CID 114170893
3-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbenzenesulfonamide
CID 106304354

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 47318751) is 2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is CCn1cnnc1CNS(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is IXUCPHVEWBQVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N4O2S/c1-2-17-7-14-16-11(17)6-15-20(18,19)10-5-8(12)3-4-9(10)13/h3-5,7,15H,2,6H2,1H3.
What are the key properties of 2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 424.12 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 47318751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).