2-(1H-1,2,4-triazol-5-yl)ethanesulfonic acid

C4H7N3O3S — CID 21074446

IUPAC2-(1H-1,2,4-triazol-5-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCc1ncn[nH]1
InChIInChI=1S/C4H7N3O3S/c8-11(9,10)2-1-4-5-3-6-7-4/h3H,1-2H2,(H,5,6,7)(H,8,9,10)
InChIKeyDGFRFXNFONRYBK-UHFFFAOYSA-N
MW177.19 g/mol
LogP-0.76
Rot. Bonds3

About 2-(1H-1,2,4-triazol-5-yl)ethanesulfonic acid

2-(1H-1,2,4-triazol-5-yl)ethanesulfonic acid (PubChem CID 21074446) has the molecular formula C4H7N3O3S and a molecular weight of 177.19 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-yl)ethanesulfonic acid
PubChem CID21074446
Molecular FormulaC4H7N3O3S
Molecular Weight177.19 g/mol
Exact Mass177.02
IUPAC Name2-(1H-1,2,4-triazol-5-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCc1ncn[nH]1
InChIInChI=1S/C4H7N3O3S/c8-11(9,10)2-1-4-5-3-6-7-4/h3H,1-2H2,(H,5,6,7)(H,8,9,10)
InChIKeyDGFRFXNFONRYBK-UHFFFAOYSA-N
XLogP-0.76
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 5-0.76
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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Related Compounds

(1H-1,2,4-triazol-3-yl)methanesulfonyl fluoride
CID 54247188
4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butane-1-sulfonamide
CID 83059718
4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide
CID 83059850
2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanesulfonic acid
CID 160478200
2-(1H-1,2,4-triazol-3-yl)ethane-1-sulfonyl fluoride
CID 165869227
3-(1H-1,2,4-triazol-3-yl)-1-propanesulfonic acid
CID 4155245
2-(1H-1,2,4-triazol-5-yl)ethanethial
CID 20144885
1-(1H-1,2,4-triazol-5-yl)ethanethiol
CID 20487089
2-(1H-1,2,4-triazol-3-yl)ethane-1-thiol
CID 54046423
[4-(1H-1,2,4-triazol-5-yl)triazol-4-yl]methanesulfonic acid
CID 56978403
1H-1,2,4-triazol-5-ylmethanesulfonic acid
CID 57241623
dihydroxy(oxo)phosphanium;5-(1-methylsulfonylpropyl)-1H-1,2,4-triazole
CID 67571205

Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-yl)ethanesulfonic acid?
The IUPAC name of 2-(1H-1,2,4-triazol-5-yl)ethanesulfonic acid (CID 21074446) is 2-(1H-1,2,4-triazol-5-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-yl)ethanesulfonic acid?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-yl)ethanesulfonic acid is O=S(=O)(O)CCc1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-yl)ethanesulfonic acid?
The InChIKey is DGFRFXNFONRYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O3S/c8-11(9,10)2-1-4-5-3-6-7-4/h3H,1-2H2,(H,5,6,7)(H,8,9,10).
What are the key properties of 2-(1H-1,2,4-triazol-5-yl)ethanesulfonic acid?
2-(1H-1,2,4-triazol-5-yl)ethanesulfonic acid has a molecular weight of 177.19 g/mol, XLogP of -0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-yl)ethanesulfonic acid is sourced from PubChem (CID 21074446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).