4-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide

C9H9BrN4O3S — CID 83096292

IUPAC4-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C9H9BrN4O3S/c1-17-9-11-8(12-13-9)14-18(15,16)7-4-2-6(10)3-5-7/h2-5H,1H3,(H2,11,12,13,14)
InChIKeyBYPTYWVOGAGNPU-UHFFFAOYSA-N
MW333.17 g/mol
LogP1.38
Rot. Bonds4

About 4-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide

4-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 83096292) has the molecular formula C9H9BrN4O3S and a molecular weight of 333.17 g/mol. Its IUPAC name is 4-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID83096292
Molecular FormulaC9H9BrN4O3S
Molecular Weight333.17 g/mol
Exact Mass331.96
IUPAC Name4-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C9H9BrN4O3S/c1-17-9-11-8(12-13-9)14-18(15,16)7-4-2-6(10)3-5-7/h2-5H,1H3,(H2,11,12,13,14)
InChIKeyBYPTYWVOGAGNPU-UHFFFAOYSA-N
XLogP1.38
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 83096292) is 4-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide is COc1n[nH]c(NS(=O)(=O)c2ccc(Br)cc2)n1.
What is the InChIKey of 4-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is BYPTYWVOGAGNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O3S/c1-17-9-11-8(12-13-9)14-18(15,16)7-4-2-6(10)3-5-7/h2-5H,1H3,(H2,11,12,13,14).
What are the key properties of 4-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
4-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 333.17 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 83096292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).