1-(2H-triazol-4-yl)ethanesulfonic acid

C4H7N3O3S — CID 142776264

IUPAC1-(2H-triazol-4-yl)ethanesulfonic acid
SMILESCC(c1cn[nH]n1)S(=O)(=O)O
InChIInChI=1S/C4H7N3O3S/c1-3(11(8,9)10)4-2-5-7-6-4/h2-3H,1H3,(H,5,6,7)(H,8,9,10)
InChIKeyTVNNXOQKRFVFOU-UHFFFAOYSA-N
MW177.19 g/mol
LogP-0.25
Rot. Bonds2

About 1-(2H-triazol-4-yl)ethanesulfonic acid

1-(2H-triazol-4-yl)ethanesulfonic acid (PubChem CID 142776264) has the molecular formula C4H7N3O3S and a molecular weight of 177.19 g/mol. Its IUPAC name is 1-(2H-triazol-4-yl)ethanesulfonic acid.

Molecular Properties

Compound Name1-(2H-triazol-4-yl)ethanesulfonic acid
PubChem CID142776264
Molecular FormulaC4H7N3O3S
Molecular Weight177.19 g/mol
Exact Mass177.02
IUPAC Name1-(2H-triazol-4-yl)ethanesulfonic acid
SMILESCC(c1cn[nH]n1)S(=O)(=O)O
InChIInChI=1S/C4H7N3O3S/c1-3(11(8,9)10)4-2-5-7-6-4/h2-3H,1H3,(H,5,6,7)(H,8,9,10)
InChIKeyTVNNXOQKRFVFOU-UHFFFAOYSA-N
XLogP-0.25
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2H-triazol-4-yl)ethanesulfonic acid?
The IUPAC name of 1-(2H-triazol-4-yl)ethanesulfonic acid (CID 142776264) is 1-(2H-triazol-4-yl)ethanesulfonic acid.
What is the SMILES notation for 1-(2H-triazol-4-yl)ethanesulfonic acid?
The canonical SMILES for 1-(2H-triazol-4-yl)ethanesulfonic acid is CC(c1cn[nH]n1)S(=O)(=O)O.
What is the InChIKey of 1-(2H-triazol-4-yl)ethanesulfonic acid?
The InChIKey is TVNNXOQKRFVFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O3S/c1-3(11(8,9)10)4-2-5-7-6-4/h2-3H,1H3,(H,5,6,7)(H,8,9,10).
What are the key properties of 1-(2H-triazol-4-yl)ethanesulfonic acid?
1-(2H-triazol-4-yl)ethanesulfonic acid has a molecular weight of 177.19 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-triazol-4-yl)ethanesulfonic acid is sourced from PubChem (CID 142776264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).