1-propan-2-yltriazole-4-sulfonic acid;hydrochloride

C5H10ClN3O3S — CID 174875536

IUPAC1-propan-2-yltriazole-4-sulfonic acid;hydrochloride
SMILESCC(C)n1cc(S(=O)(=O)O)nn1.Cl
InChIInChI=1S/C5H9N3O3S.ClH/c1-4(2)8-3-5(6-7-8)12(9,10)11;/h3-4H,1-2H3,(H,9,10,11);1H
InChIKeyMAAVITUKVQLEQD-UHFFFAOYSA-N
MW227.67 g/mol
LogP0.53
Rot. Bonds2

About 1-propan-2-yltriazole-4-sulfonic acid;hydrochloride

1-propan-2-yltriazole-4-sulfonic acid;hydrochloride (PubChem CID 174875536) has the molecular formula C5H10ClN3O3S and a molecular weight of 227.67 g/mol. Its IUPAC name is 1-propan-2-yltriazole-4-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name1-propan-2-yltriazole-4-sulfonic acid;hydrochloride
PubChem CID174875536
Molecular FormulaC5H10ClN3O3S
Molecular Weight227.67 g/mol
Exact Mass227.01
IUPAC Name1-propan-2-yltriazole-4-sulfonic acid;hydrochloride
SMILESCC(C)n1cc(S(=O)(=O)O)nn1.Cl
InChIInChI=1S/C5H9N3O3S.ClH/c1-4(2)8-3-5(6-7-8)12(9,10)11;/h3-4H,1-2H3,(H,9,10,11);1H
InChIKeyMAAVITUKVQLEQD-UHFFFAOYSA-N
XLogP0.53
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 50.53
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-propan-2-yltriazole-4-sulfonic acid;hydrochloride?
The IUPAC name of 1-propan-2-yltriazole-4-sulfonic acid;hydrochloride (CID 174875536) is 1-propan-2-yltriazole-4-sulfonic acid;hydrochloride.
What is the SMILES notation for 1-propan-2-yltriazole-4-sulfonic acid;hydrochloride?
The canonical SMILES for 1-propan-2-yltriazole-4-sulfonic acid;hydrochloride is CC(C)n1cc(S(=O)(=O)O)nn1.Cl.
What is the InChIKey of 1-propan-2-yltriazole-4-sulfonic acid;hydrochloride?
The InChIKey is MAAVITUKVQLEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O3S.ClH/c1-4(2)8-3-5(6-7-8)12(9,10)11;/h3-4H,1-2H3,(H,9,10,11);1H.
What are the key properties of 1-propan-2-yltriazole-4-sulfonic acid;hydrochloride?
1-propan-2-yltriazole-4-sulfonic acid;hydrochloride has a molecular weight of 227.67 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yltriazole-4-sulfonic acid;hydrochloride is sourced from PubChem (CID 174875536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).