sodium 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonate

C7H12N3NaO3S — CID 59296863

IUPACsodium 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonate
SMILESCCc1nncn1CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H13N3O3S.Na/c1-2-7-9-8-6-10(7)4-3-5-14(11,12)13;/h6H,2-5H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyAIHNDSWRCFWHIE-UHFFFAOYSA-M
MW241.25 g/mol
LogP-3.22
Rot. Bonds5

About sodium 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonate

sodium 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonate (PubChem CID 59296863) has the molecular formula C7H12N3NaO3S and a molecular weight of 241.25 g/mol. Its IUPAC name is sodium 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonate
PubChem CID59296863
Molecular FormulaC7H12N3NaO3S
Molecular Weight241.25 g/mol
Exact Mass241.05
IUPAC Namesodium 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonate
SMILESCCc1nncn1CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H13N3O3S.Na/c1-2-7-9-8-6-10(7)4-3-5-14(11,12)13;/h6H,2-5H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyAIHNDSWRCFWHIE-UHFFFAOYSA-M
XLogP-3.22
TPSA87.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-3.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]propane-1-sulfonamide
CID 129617380
N-[(1S)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
CID 164639266
N-[(1S)-1-(4-ethyl-1,2,4-triazol-3-yl)ethyl]ethanesulfonamide
CID 164639361
2-(3-Propan-2-yl-1,2,4-triazol-1-yl)ethanesulfonyl fluoride
CID 138056655
2-(1-ethyl-1H-1,2,4-triazol-5-yl)ethane-1-sulfonyl fluoride
CID 165636350
(1-ethyl-1H-1,2,4-triazol-5-yl)methanesulfonyl fluoride
CID 165765965
3,5-Diethyl-1-(3-methylsulfonylpropyl)-1,2,4-triazole
CID 71859150
Sodium 2-(1,5-dimethyl-3-sulfido-1,2,4-triazol-4-ium-4-yl)ethanesulfonate
CID 20717125
Sodium 3-(3-isocyano-5-methyl-1,2,4-triazol-1-yl)propane-1-sulfonate
CID 21052281
Lithium 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonate
CID 58862720
3-(3-Ethyl-1,2,4-triazol-4-yl)propane-1-sulfonic acid
CID 58862721
3,4-Dimethyl-5-(methylsulfonylmethyl)-1,2,4-triazole
CID 66972940

Frequently Asked Questions

What is the IUPAC name of sodium 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonate?
The IUPAC name of sodium 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonate (CID 59296863) is sodium 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonate.
What is the SMILES notation for sodium 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonate?
The canonical SMILES for sodium 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonate is CCc1nncn1CCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonate?
The InChIKey is AIHNDSWRCFWHIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N3O3S.Na/c1-2-7-9-8-6-10(7)4-3-5-14(11,12)13;/h6H,2-5H2,1H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonate?
sodium 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonate has a molecular weight of 241.25 g/mol, XLogP of -3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonate is sourced from PubChem (CID 59296863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).