4-[4-(4-chlorobutyl)triazol-1-yl]benzenesulfonamide

C₁₂H₁₅ClN₄O₂S — CID 118711616

About 4-[4-(4-chlorobutyl)triazol-1-yl]benzenesulfonamide

4-[4-(4-chlorobutyl)triazol-1-yl]benzenesulfonamide (PubChem CID 118711616) has the molecular formula C₁₂H₁₅ClN₄O₂S and a molecular weight of 314.80 g/mol. Its IUPAC name is 4-[4-(4-chlorobutyl)triazol-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-(4-chlorobutyl)triazol-1-yl]benzenesulfonamide
• PubChem CID: 118711616
• Molecular Formula: C₁₂H₁₅ClN₄O₂S
• Molecular Weight: 314.80 g/mol
• Exact Mass: 314.06
• IUPAC Name: 4-[4-(4-chlorobutyl)triazol-1-yl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(-n2cc(CCCCCl)nn2)cc1
• InChI: InChI=1S/C12H15ClN4O2S/c13-8-2-1-3-10-9-17(16-15-10)11-4-6-12(7-5-11)20(14,18)19/h4-7,9H,1-3,8H2,(H2,14,18,19)
• InChIKey: WKWAXSCEEVXYNR-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 90.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.80
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorobutyl)triazol-1-yl]benzenesulfonamide?

The IUPAC name of 4-[4-(4-chlorobutyl)triazol-1-yl]benzenesulfonamide (CID 118711616) is 4-[4-(4-chlorobutyl)triazol-1-yl]benzenesulfonamide.

What is the SMILES notation for 4-[4-(4-chlorobutyl)triazol-1-yl]benzenesulfonamide?

The canonical SMILES for 4-[4-(4-chlorobutyl)triazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(CCCCCl)nn2)cc1.

What is the InChIKey of 4-[4-(4-chlorobutyl)triazol-1-yl]benzenesulfonamide?

The InChIKey is WKWAXSCEEVXYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2S/c13-8-2-1-3-10-9-17(16-15-10)11-4-6-12(7-5-11)20(14,18)19/h4-7,9H,1-3,8H2,(H2,14,18,19).

What are the key properties of 4-[4-(4-chlorobutyl)triazol-1-yl]benzenesulfonamide?

4-[4-(4-chlorobutyl)triazol-1-yl]benzenesulfonamide has a molecular weight of 314.80 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-chlorobutyl)triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 118711616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118711616 — identifiers, structure, computed properties (public domain)

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