4-methylbenzenesulfonic acid;6-(triazol-1-yl)-2-azaspiro[3.3]heptane

C15H20N4O3S — CID 174242597

IUPAC4-methylbenzenesulfonic acid;6-(triazol-1-yl)-2-azaspiro[3.3]heptane
SMILESCc1ccc(S(=O)(=O)O)cc1.c1cn(C2CC3(CNC3)C2)nn1
InChIInChI=1S/C8H12N4.C7H8O3S/c1-2-12(11-10-1)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)
InChIKeyLHWYSGQTDDRYET-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.44
Rot. Bonds2

About 4-methylbenzenesulfonic acid;6-(triazol-1-yl)-2-azaspiro[3.3]heptane

4-methylbenzenesulfonic acid;6-(triazol-1-yl)-2-azaspiro[3.3]heptane (PubChem CID 174242597) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;6-(triazol-1-yl)-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;6-(triazol-1-yl)-2-azaspiro[3.3]heptane
PubChem CID174242597
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name4-methylbenzenesulfonic acid;6-(triazol-1-yl)-2-azaspiro[3.3]heptane
SMILESCc1ccc(S(=O)(=O)O)cc1.c1cn(C2CC3(CNC3)C2)nn1
InChIInChI=1S/C8H12N4.C7H8O3S/c1-2-12(11-10-1)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)
InChIKeyLHWYSGQTDDRYET-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'}

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Related Compounds

3-fluoro-4-methyl-N-[(3R,4S)-4-(triazol-1-yl)pyrrolidin-3-yl]benzenesulfonamide
CID 137867507
4-Methylbenzenesulfonic acid;6-(triazol-2-yl)-2-azaspiro[3.3]heptane
CID 174242562
1-(1-((4-ethylphenyl)sulfonyl)azetidin-3-yl)-1H-1,2,3-triazole
CID 86265304
4-[1-[2-(Triazol-1-yl)ethylamino]ethyl]benzenesulfonamide
CID 104100536
4-[1-[3-(Triazol-1-yl)propylamino]ethyl]benzenesulfonamide
CID 104443227
4-(2-aminoethyl)-N-[2-(triazol-1-yl)ethyl]benzenesulfonamide
CID 104444010
4-(2-aminoethyl)-N-[3-(triazol-1-yl)propyl]benzenesulfonamide
CID 104444027
4-[1-(methylamino)ethyl]-N-[2-(triazol-1-yl)ethyl]benzenesulfonamide
CID 104446874
4-(1-aminoethyl)-N-[2-(triazol-1-yl)ethyl]benzenesulfonamide
CID 104446878
4-(1-aminoethyl)-N-[3-(triazol-1-yl)propyl]benzenesulfonamide
CID 104446880
4-(methylaminomethyl)-N-[2-(triazol-1-yl)ethyl]benzenesulfonamide
CID 104446936
4-(ethylaminomethyl)-N-[2-(triazol-1-yl)ethyl]benzenesulfonamide
CID 104446948

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;6-(triazol-1-yl)-2-azaspiro[3.3]heptane?
The IUPAC name of 4-methylbenzenesulfonic acid;6-(triazol-1-yl)-2-azaspiro[3.3]heptane (CID 174242597) is 4-methylbenzenesulfonic acid;6-(triazol-1-yl)-2-azaspiro[3.3]heptane.
What is the SMILES notation for 4-methylbenzenesulfonic acid;6-(triazol-1-yl)-2-azaspiro[3.3]heptane?
The canonical SMILES for 4-methylbenzenesulfonic acid;6-(triazol-1-yl)-2-azaspiro[3.3]heptane is Cc1ccc(S(=O)(=O)O)cc1.c1cn(C2CC3(CNC3)C2)nn1.
What is the InChIKey of 4-methylbenzenesulfonic acid;6-(triazol-1-yl)-2-azaspiro[3.3]heptane?
The InChIKey is LHWYSGQTDDRYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4.C7H8O3S/c1-2-12(11-10-1)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-1-yl)-2-azaspiro[3.3]heptane?
4-methylbenzenesulfonic acid;6-(triazol-1-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-1-yl)-2-azaspiro[3.3]heptane is sourced from PubChem (CID 174242597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).