sodium 2-(1,5-dimethyl-3-sulfido-1,2,4-triazol-4-ium-4-yl)ethanesulfonate

C6H10N3NaO3S2 — CID 20717125

IUPACsodium 2-(1,5-dimethyl-3-sulfido-1,2,4-triazol-4-ium-4-yl)ethanesulfonate
SMILESCc1n(C)nc([S-])[n+]1CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H11N3O3S2.Na/c1-5-8(2)7-6(13)9(5)3-4-14(10,11)12;/h3-4H2,1-2H3,(H-,7,10,11,12,13);/q;+1/p-1
InChIKeyRVYGRMGAOKRRIE-UHFFFAOYSA-M
MW259.29 g/mol
LogP-4.53
Rot. Bonds3

About sodium 2-(1,5-dimethyl-3-sulfido-1,2,4-triazol-4-ium-4-yl)ethanesulfonate

sodium 2-(1,5-dimethyl-3-sulfido-1,2,4-triazol-4-ium-4-yl)ethanesulfonate (PubChem CID 20717125) has the molecular formula C6H10N3NaO3S2 and a molecular weight of 259.29 g/mol. Its IUPAC name is sodium 2-(1,5-dimethyl-3-sulfido-1,2,4-triazol-4-ium-4-yl)ethanesulfonate.

Molecular Properties

Compound Namesodium 2-(1,5-dimethyl-3-sulfido-1,2,4-triazol-4-ium-4-yl)ethanesulfonate
PubChem CID20717125
Molecular FormulaC6H10N3NaO3S2
Molecular Weight259.29 g/mol
Exact Mass259.01
IUPAC Namesodium 2-(1,5-dimethyl-3-sulfido-1,2,4-triazol-4-ium-4-yl)ethanesulfonate
SMILESCc1n(C)nc([S-])[n+]1CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H11N3O3S2.Na/c1-5-8(2)7-6(13)9(5)3-4-14(10,11)12;/h3-4H2,1-2H3,(H-,7,10,11,12,13);/q;+1/p-1
InChIKeyRVYGRMGAOKRRIE-UHFFFAOYSA-M
XLogP-4.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-4.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(1,5-dimethyl-3-sulfido-1,2,4-triazol-4-ium-4-yl)ethanesulfonate?
The IUPAC name of sodium 2-(1,5-dimethyl-3-sulfido-1,2,4-triazol-4-ium-4-yl)ethanesulfonate (CID 20717125) is sodium 2-(1,5-dimethyl-3-sulfido-1,2,4-triazol-4-ium-4-yl)ethanesulfonate.
What is the SMILES notation for sodium 2-(1,5-dimethyl-3-sulfido-1,2,4-triazol-4-ium-4-yl)ethanesulfonate?
The canonical SMILES for sodium 2-(1,5-dimethyl-3-sulfido-1,2,4-triazol-4-ium-4-yl)ethanesulfonate is Cc1n(C)nc([S-])[n+]1CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(1,5-dimethyl-3-sulfido-1,2,4-triazol-4-ium-4-yl)ethanesulfonate?
The InChIKey is RVYGRMGAOKRRIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N3O3S2.Na/c1-5-8(2)7-6(13)9(5)3-4-14(10,11)12;/h3-4H2,1-2H3,(H-,7,10,11,12,13);/q;+1/p-1.
What are the key properties of sodium 2-(1,5-dimethyl-3-sulfido-1,2,4-triazol-4-ium-4-yl)ethanesulfonate?
sodium 2-(1,5-dimethyl-3-sulfido-1,2,4-triazol-4-ium-4-yl)ethanesulfonate has a molecular weight of 259.29 g/mol, XLogP of -4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(1,5-dimethyl-3-sulfido-1,2,4-triazol-4-ium-4-yl)ethanesulfonate is sourced from PubChem (CID 20717125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).