4-methylbenzenesulfonic acid;6-(triazol-2-yl)-2-azaspiro[3.3]heptane

C15H20N4O3S — CID 174242562

IUPAC4-methylbenzenesulfonic acid;6-(triazol-2-yl)-2-azaspiro[3.3]heptane
SMILESCc1ccc(S(=O)(=O)O)cc1.c1cnn(C2CC3(CNC3)C2)n1
InChIInChI=1S/C8H12N4.C7H8O3S/c1-2-11-12(10-1)7-3-8(4-7)5-9-6-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,7,9H,3-6H2;2-5H,1H3,(H,8,9,10)
InChIKeyPXBFCUFEYSVGOE-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.44
Rot. Bonds2

About 4-methylbenzenesulfonic acid;6-(triazol-2-yl)-2-azaspiro[3.3]heptane

4-methylbenzenesulfonic acid;6-(triazol-2-yl)-2-azaspiro[3.3]heptane (PubChem CID 174242562) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;6-(triazol-2-yl)-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;6-(triazol-2-yl)-2-azaspiro[3.3]heptane
PubChem CID174242562
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name4-methylbenzenesulfonic acid;6-(triazol-2-yl)-2-azaspiro[3.3]heptane
SMILESCc1ccc(S(=O)(=O)O)cc1.c1cnn(C2CC3(CNC3)C2)n1
InChIInChI=1S/C8H12N4.C7H8O3S/c1-2-11-12(10-1)7-3-8(4-7)5-9-6-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,7,9H,3-6H2;2-5H,1H3,(H,8,9,10)
InChIKeyPXBFCUFEYSVGOE-UHFFFAOYSA-N
XLogP1.44
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-methylbenzenesulfonic acid;6-(triazol-2-yl)-2-azaspiro[3.3]heptane 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 4-methylbenzenesulfonic acid;6-(triazol-2-yl)-2-azaspiro[3.3]heptane?
The IUPAC name of 4-methylbenzenesulfonic acid;6-(triazol-2-yl)-2-azaspiro[3.3]heptane (CID 174242562) is 4-methylbenzenesulfonic acid;6-(triazol-2-yl)-2-azaspiro[3.3]heptane.
What is the SMILES notation for 4-methylbenzenesulfonic acid;6-(triazol-2-yl)-2-azaspiro[3.3]heptane?
The canonical SMILES for 4-methylbenzenesulfonic acid;6-(triazol-2-yl)-2-azaspiro[3.3]heptane is Cc1ccc(S(=O)(=O)O)cc1.c1cnn(C2CC3(CNC3)C2)n1.
What is the InChIKey of 4-methylbenzenesulfonic acid;6-(triazol-2-yl)-2-azaspiro[3.3]heptane?
The InChIKey is PXBFCUFEYSVGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4.C7H8O3S/c1-2-11-12(10-1)7-3-8(4-7)5-9-6-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,7,9H,3-6H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;6-(triazol-2-yl)-2-azaspiro[3.3]heptane?
4-methylbenzenesulfonic acid;6-(triazol-2-yl)-2-azaspiro[3.3]heptane has a molecular weight of 336.42 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;6-(triazol-2-yl)-2-azaspiro[3.3]heptane is sourced from PubChem (CID 174242562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).