4-methylbenzenesulfonic acid;1,3,5-trimethyl-1,2,4-triazol-4-ium-4-amine

C12H19N4O3S+ — CID 126959528

IUPAC4-methylbenzenesulfonic acid;1,3,5-trimethyl-1,2,4-triazol-4-ium-4-amine
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1nn(C)c(C)[n+]1N
InChIInChI=1S/C7H8O3S.C5H11N4/c1-6-2-4-7(5-3-6)11(8,9)10;1-4-7-8(3)5(2)9(4)6/h2-5H,1H3,(H,8,9,10);6H2,1-3H3/q;+1
InChIKeyBJQVRCAVKMKZMH-UHFFFAOYSA-N
MW299.38 g/mol
LogP0.28
Rot. Bonds1

About 4-methylbenzenesulfonic acid;1,3,5-trimethyl-1,2,4-triazol-4-ium-4-amine

4-methylbenzenesulfonic acid;1,3,5-trimethyl-1,2,4-triazol-4-ium-4-amine (PubChem CID 126959528) has the molecular formula C12H19N4O3S+ and a molecular weight of 299.38 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;1,3,5-trimethyl-1,2,4-triazol-4-ium-4-amine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;1,3,5-trimethyl-1,2,4-triazol-4-ium-4-amine
PubChem CID126959528
Molecular FormulaC12H19N4O3S+
Molecular Weight299.38 g/mol
Exact Mass299.12
IUPAC Name4-methylbenzenesulfonic acid;1,3,5-trimethyl-1,2,4-triazol-4-ium-4-amine
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1nn(C)c(C)[n+]1N
InChIInChI=1S/C7H8O3S.C5H11N4/c1-6-2-4-7(5-3-6)11(8,9)10;1-4-7-8(3)5(2)9(4)6/h2-5H,1H3,(H,8,9,10);6H2,1-3H3/q;+1
InChIKeyBJQVRCAVKMKZMH-UHFFFAOYSA-N
XLogP0.28
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 50.28
H-Bond Donors ≤ 52
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;1,3,5-trimethyl-1,2,4-triazol-4-ium-4-amine?
The IUPAC name of 4-methylbenzenesulfonic acid;1,3,5-trimethyl-1,2,4-triazol-4-ium-4-amine (CID 126959528) is 4-methylbenzenesulfonic acid;1,3,5-trimethyl-1,2,4-triazol-4-ium-4-amine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;1,3,5-trimethyl-1,2,4-triazol-4-ium-4-amine?
The canonical SMILES for 4-methylbenzenesulfonic acid;1,3,5-trimethyl-1,2,4-triazol-4-ium-4-amine is Cc1ccc(S(=O)(=O)O)cc1.Cc1nn(C)c(C)[n+]1N.
What is the InChIKey of 4-methylbenzenesulfonic acid;1,3,5-trimethyl-1,2,4-triazol-4-ium-4-amine?
The InChIKey is BJQVRCAVKMKZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C5H11N4/c1-6-2-4-7(5-3-6)11(8,9)10;1-4-7-8(3)5(2)9(4)6/h2-5H,1H3,(H,8,9,10);6H2,1-3H3/q;+1.
What are the key properties of 4-methylbenzenesulfonic acid;1,3,5-trimethyl-1,2,4-triazol-4-ium-4-amine?
4-methylbenzenesulfonic acid;1,3,5-trimethyl-1,2,4-triazol-4-ium-4-amine has a molecular weight of 299.38 g/mol, XLogP of 0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;1,3,5-trimethyl-1,2,4-triazol-4-ium-4-amine is sourced from PubChem (CID 126959528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).