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

C12H15ClN4O2S — CID 118711616

IUPAC4-[4-(4-chlorobutyl)triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(CCCCCl)nn2)cc1
InChIInChI=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)
InChIKeyWKWAXSCEEVXYNR-UHFFFAOYSA-N
MW314.80 g/mol
LogP1.48
Rot. Bonds6

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 Name4-[4-(4-chlorobutyl)triazol-1-yl]benzenesulfonamide
PubChem CID118711616
Molecular FormulaC12H15ClN4O2S
Molecular Weight314.80 g/mol
Exact Mass314.06
IUPAC Name4-[4-(4-chlorobutyl)triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(CCCCCl)nn2)cc1
InChIInChI=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)
InChIKeyWKWAXSCEEVXYNR-UHFFFAOYSA-N
XLogP1.48
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).