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

C11H13N3O3S — CID 4217229

IUPAC3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonate
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
InChIKeyMEEZIMHSGUUOKW-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.10
Rot. Bonds5

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

3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonate (PubChem CID 4217229) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonate
PubChem CID4217229
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonate
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
InChIKeyMEEZIMHSGUUOKW-UHFFFAOYSA-N
XLogP0.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonate?
The IUPAC name of 3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonate (CID 4217229) is 3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonate?
The canonical SMILES for 3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonate 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-sulfonate?
The InChIKey is MEEZIMHSGUUOKW-UHFFFAOYSA-N. 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.
What are the key properties of 3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonate?
3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonate has a molecular weight of 267.31 g/mol, XLogP of 0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-sulfonate is sourced from PubChem (CID 4217229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).