3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonic acid

C7H13N3O3S — CID 58862721

IUPAC3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonic acid
SMILESCCc1nncn1CCCS(=O)(=O)O
InChIInChI=1S/C7H13N3O3S/c1-2-7-9-8-6-10(7)4-3-5-14(11,12)13/h6H,2-5H2,1H3,(H,11,12,13)
InChIKeyPRUAIZPUMBEASB-UHFFFAOYSA-N
MW219.27 g/mol
LogP0.12
Rot. Bonds5

About 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonic acid

3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonic acid (PubChem CID 58862721) has the molecular formula C7H13N3O3S and a molecular weight of 219.27 g/mol. Its IUPAC name is 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonic acid
PubChem CID58862721
Molecular FormulaC7H13N3O3S
Molecular Weight219.27 g/mol
Exact Mass219.07
IUPAC Name3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonic acid
SMILESCCc1nncn1CCCS(=O)(=O)O
InChIInChI=1S/C7H13N3O3S/c1-2-7-9-8-6-10(7)4-3-5-14(11,12)13/h6H,2-5H2,1H3,(H,11,12,13)
InChIKeyPRUAIZPUMBEASB-UHFFFAOYSA-N
XLogP0.12
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 50.12
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 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonic acid (CID 58862721) is 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonic acid is CCc1nncn1CCCS(=O)(=O)O.
What is the InChIKey of 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonic acid?
The InChIKey is PRUAIZPUMBEASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O3S/c1-2-7-9-8-6-10(7)4-3-5-14(11,12)13/h6H,2-5H2,1H3,(H,11,12,13).
What are the key properties of 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonic acid?
3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonic acid has a molecular weight of 219.27 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonic acid is sourced from PubChem (CID 58862721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).