4-(1-butyl-1,2,4-triazol-4-ium-4-yl)butane-1-sulfonic acid

C10H20N3O3S+ — CID 102355302

IUPAC4-(1-butyl-1,2,4-triazol-4-ium-4-yl)butane-1-sulfonic acid
SMILESCCCCn1c[n+](CCCCS(=O)(=O)O)cn1
InChIInChI=1S/C10H19N3O3S/c1-2-3-7-13-10-12(9-11-13)6-4-5-8-17(14,15)16/h9-10H,2-8H2,1H3/p+1
InChIKeyISCXHEAAKMXLOZ-UHFFFAOYSA-O
MW262.35 g/mol
LogP0.64
Rot. Bonds8

About 4-(1-butyl-1,2,4-triazol-4-ium-4-yl)butane-1-sulfonic acid

4-(1-butyl-1,2,4-triazol-4-ium-4-yl)butane-1-sulfonic acid (PubChem CID 102355302) has the molecular formula C10H20N3O3S+ and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-(1-butyl-1,2,4-triazol-4-ium-4-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(1-butyl-1,2,4-triazol-4-ium-4-yl)butane-1-sulfonic acid
PubChem CID102355302
Molecular FormulaC10H20N3O3S+
Molecular Weight262.35 g/mol
Exact Mass262.12
IUPAC Name4-(1-butyl-1,2,4-triazol-4-ium-4-yl)butane-1-sulfonic acid
SMILESCCCCn1c[n+](CCCCS(=O)(=O)O)cn1
InChIInChI=1S/C10H19N3O3S/c1-2-3-7-13-10-12(9-11-13)6-4-5-8-17(14,15)16/h9-10H,2-8H2,1H3/p+1
InChIKeyISCXHEAAKMXLOZ-UHFFFAOYSA-O
XLogP0.64
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-butyl-1,2,4-triazol-4-ium-4-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(1-butyl-1,2,4-triazol-4-ium-4-yl)butane-1-sulfonic acid (CID 102355302) is 4-(1-butyl-1,2,4-triazol-4-ium-4-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(1-butyl-1,2,4-triazol-4-ium-4-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(1-butyl-1,2,4-triazol-4-ium-4-yl)butane-1-sulfonic acid is CCCCn1c[n+](CCCCS(=O)(=O)O)cn1.
What is the InChIKey of 4-(1-butyl-1,2,4-triazol-4-ium-4-yl)butane-1-sulfonic acid?
The InChIKey is ISCXHEAAKMXLOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H19N3O3S/c1-2-3-7-13-10-12(9-11-13)6-4-5-8-17(14,15)16/h9-10H,2-8H2,1H3/p+1.
What are the key properties of 4-(1-butyl-1,2,4-triazol-4-ium-4-yl)butane-1-sulfonic acid?
4-(1-butyl-1,2,4-triazol-4-ium-4-yl)butane-1-sulfonic acid has a molecular weight of 262.35 g/mol, XLogP of 0.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butyl-1,2,4-triazol-4-ium-4-yl)butane-1-sulfonic acid is sourced from PubChem (CID 102355302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).