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

C11H12Br2N4O2S — CID 64531882

IUPAC2,4-dibromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCc1ncn[nH]1)c1ccc(Br)cc1Br
InChIInChI=1S/C11H12Br2N4O2S/c12-8-3-4-10(9(13)6-8)20(18,19)16-5-1-2-11-14-7-15-17-11/h3-4,6-7,16H,1-2,5H2,(H,14,15,17)
InChIKeyDEGIRWOFBFXKOG-UHFFFAOYSA-N
MW424.12 g/mol
LogP2.24
Rot. Bonds6

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

2,4-dibromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide (PubChem CID 64531882) has the molecular formula C11H12Br2N4O2S and a molecular weight of 424.12 g/mol. Its IUPAC name is 2,4-dibromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dibromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
PubChem CID64531882
Molecular FormulaC11H12Br2N4O2S
Molecular Weight424.12 g/mol
Exact Mass421.90
IUPAC Name2,4-dibromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCc1ncn[nH]1)c1ccc(Br)cc1Br
InChIInChI=1S/C11H12Br2N4O2S/c12-8-3-4-10(9(13)6-8)20(18,19)16-5-1-2-11-14-7-15-17-11/h3-4,6-7,16H,1-2,5H2,(H,14,15,17)
InChIKeyDEGIRWOFBFXKOG-UHFFFAOYSA-N
XLogP2.24
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.12
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64517997
2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64531495
2-amino-4-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64518565
5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64517233
5-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1H-pyrazole-4-sulfonamide
CID 64517232
2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64530073
4-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 60982560
2-amino-5-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-sulfonamide
CID 64525350
5-bromo-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide
CID 79945818
4-hydrazinyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-3-sulfonamide
CID 64531197
4-amino-2,6-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 79570806
4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]benzenecarbothioamide
CID 64529596

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
The IUPAC name of 2,4-dibromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide (CID 64531882) is 2,4-dibromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 2,4-dibromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
The canonical SMILES for 2,4-dibromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide is O=S(=O)(NCCCc1ncn[nH]1)c1ccc(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
The InChIKey is DEGIRWOFBFXKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N4O2S/c12-8-3-4-10(9(13)6-8)20(18,19)16-5-1-2-11-14-7-15-17-11/h3-4,6-7,16H,1-2,5H2,(H,14,15,17).
What are the key properties of 2,4-dibromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
2,4-dibromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide has a molecular weight of 424.12 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 64531882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).