1-methyltriazole-4-sulfonic acid;hydrochloride

C3H6ClN3O3S — CID 174784076

IUPAC1-methyltriazole-4-sulfonic acid;hydrochloride
SMILESCl.Cn1cc(S(=O)(=O)O)nn1
InChIInChI=1S/C3H5N3O3S.ClH/c1-6-2-3(4-5-6)10(7,8)9;/h2H,1H3,(H,7,8,9);1H
InChIKeySTAQIYNVJDURNS-UHFFFAOYSA-N
MW199.62 g/mol
LogP-0.52
Rot. Bonds1

About 1-methyltriazole-4-sulfonic acid;hydrochloride

1-methyltriazole-4-sulfonic acid;hydrochloride (PubChem CID 174784076) has the molecular formula C3H6ClN3O3S and a molecular weight of 199.62 g/mol. Its IUPAC name is 1-methyltriazole-4-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name1-methyltriazole-4-sulfonic acid;hydrochloride
PubChem CID174784076
Molecular FormulaC3H6ClN3O3S
Molecular Weight199.62 g/mol
Exact Mass198.98
IUPAC Name1-methyltriazole-4-sulfonic acid;hydrochloride
SMILESCl.Cn1cc(S(=O)(=O)O)nn1
InChIInChI=1S/C3H5N3O3S.ClH/c1-6-2-3(4-5-6)10(7,8)9;/h2H,1H3,(H,7,8,9);1H
InChIKeySTAQIYNVJDURNS-UHFFFAOYSA-N
XLogP-0.52
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.62
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyltriazole-4-sulfonic acid;hydrochloride?
The IUPAC name of 1-methyltriazole-4-sulfonic acid;hydrochloride (CID 174784076) is 1-methyltriazole-4-sulfonic acid;hydrochloride.
What is the SMILES notation for 1-methyltriazole-4-sulfonic acid;hydrochloride?
The canonical SMILES for 1-methyltriazole-4-sulfonic acid;hydrochloride is Cl.Cn1cc(S(=O)(=O)O)nn1.
What is the InChIKey of 1-methyltriazole-4-sulfonic acid;hydrochloride?
The InChIKey is STAQIYNVJDURNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O3S.ClH/c1-6-2-3(4-5-6)10(7,8)9;/h2H,1H3,(H,7,8,9);1H.
What are the key properties of 1-methyltriazole-4-sulfonic acid;hydrochloride?
1-methyltriazole-4-sulfonic acid;hydrochloride has a molecular weight of 199.62 g/mol, XLogP of -0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyltriazole-4-sulfonic acid;hydrochloride is sourced from PubChem (CID 174784076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).