4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

C10H11BrN4O2S — CID 103885398

IUPAC4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(Br)cc1)c1ncn[nH]1
InChIInChI=1S/C10H11BrN4O2S/c1-7(10-12-6-13-14-10)15-18(16,17)9-4-2-8(11)3-5-9/h2-7,15H,1H3,(H,12,13,14)
InChIKeyWXLRQKBLCOZTFI-UHFFFAOYSA-N
MW331.20 g/mol
LogP1.61
Rot. Bonds4

About 4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (PubChem CID 103885398) has the molecular formula C10H11BrN4O2S and a molecular weight of 331.20 g/mol. Its IUPAC name is 4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
PubChem CID103885398
Molecular FormulaC10H11BrN4O2S
Molecular Weight331.20 g/mol
Exact Mass329.98
IUPAC Name4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(Br)cc1)c1ncn[nH]1
InChIInChI=1S/C10H11BrN4O2S/c1-7(10-12-6-13-14-10)15-18(16,17)9-4-2-8(11)3-5-9/h2-7,15H,1H3,(H,12,13,14)
InChIKeyWXLRQKBLCOZTFI-UHFFFAOYSA-N
XLogP1.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(bromomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 114168203
4-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283902
4-(ethylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283457
2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106281139
4-(2-hydroxyethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283922
6-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-sulfonamide
CID 106282276
3-fluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106282414
2-hydroxy-5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
CID 106281481
4-methyl-3-(methylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283858
3-amino-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283475
2,5-dibromo-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103943221
5-bromo-2-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-sulfonamide
CID 106283477

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (CID 103885398) is 4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1ccc(Br)cc1)c1ncn[nH]1.
What is the InChIKey of 4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The InChIKey is WXLRQKBLCOZTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4O2S/c1-7(10-12-6-13-14-10)15-18(16,17)9-4-2-8(11)3-5-9/h2-7,15H,1H3,(H,12,13,14).
What are the key properties of 4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide has a molecular weight of 331.20 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 103885398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).