3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonic acid

C11H14N3O3S+ — CID 4217230

IUPAC3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCn1c[n+](-c2ccccc2)cn1
InChIInChI=1S/C11H13N3O3S/c15-18(16,17)8-4-7-14-10-13(9-12-14)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2/p+1
InChIKeyMEEZIMHSGUUOKW-UHFFFAOYSA-O
MW268.32 g/mol
LogP0.44
Rot. Bonds5

About 3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonic acid

3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonic acid (PubChem CID 4217230) has the molecular formula C11H14N3O3S+ and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonic acid
PubChem CID4217230
Molecular FormulaC11H14N3O3S+
Molecular Weight268.32 g/mol
Exact Mass268.08
IUPAC Name3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCn1c[n+](-c2ccccc2)cn1
InChIInChI=1S/C11H13N3O3S/c15-18(16,17)8-4-7-14-10-13(9-12-14)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2/p+1
InChIKeyMEEZIMHSGUUOKW-UHFFFAOYSA-O
XLogP0.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonic acid (CID 4217230) is 3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonic acid is O=S(=O)(O)CCCn1c[n+](-c2ccccc2)cn1.
What is the InChIKey of 3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonic acid?
The InChIKey is MEEZIMHSGUUOKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13N3O3S/c15-18(16,17)8-4-7-14-10-13(9-12-14)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2/p+1.
What are the key properties of 3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonic acid?
3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonic acid has a molecular weight of 268.32 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 4217230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).