sodium 3-(3-isocyano-5-methyl-1,2,4-triazol-1-yl)propane-1-sulfonate

C7H9N4NaO3S — CID 21052281

IUPACsodium 3-(3-isocyano-5-methyl-1,2,4-triazol-1-yl)propane-1-sulfonate
SMILES[C-]#[N+]c1nc(C)n(CCCS(=O)(=O)[O-])n1.[Na+]
InChIInChI=1S/C7H10N4O3S.Na/c1-6-9-7(8-2)10-11(6)4-3-5-15(12,13)14;/h3-5H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyZIMCMUXWIWRFKY-UHFFFAOYSA-M
MW252.23 g/mol
LogP-2.92
Rot. Bonds4

About sodium 3-(3-isocyano-5-methyl-1,2,4-triazol-1-yl)propane-1-sulfonate

sodium 3-(3-isocyano-5-methyl-1,2,4-triazol-1-yl)propane-1-sulfonate (PubChem CID 21052281) has the molecular formula C7H9N4NaO3S and a molecular weight of 252.23 g/mol. Its IUPAC name is sodium 3-(3-isocyano-5-methyl-1,2,4-triazol-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(3-isocyano-5-methyl-1,2,4-triazol-1-yl)propane-1-sulfonate
PubChem CID21052281
Molecular FormulaC7H9N4NaO3S
Molecular Weight252.23 g/mol
Exact Mass252.03
IUPAC Namesodium 3-(3-isocyano-5-methyl-1,2,4-triazol-1-yl)propane-1-sulfonate
SMILES[C-]#[N+]c1nc(C)n(CCCS(=O)(=O)[O-])n1.[Na+]
InChIInChI=1S/C7H10N4O3S.Na/c1-6-9-7(8-2)10-11(6)4-3-5-15(12,13)14;/h3-5H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyZIMCMUXWIWRFKY-UHFFFAOYSA-M
XLogP-2.92
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-2.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(3-isocyano-5-methyl-1,2,4-triazol-1-yl)propane-1-sulfonate?
The IUPAC name of sodium 3-(3-isocyano-5-methyl-1,2,4-triazol-1-yl)propane-1-sulfonate (CID 21052281) is sodium 3-(3-isocyano-5-methyl-1,2,4-triazol-1-yl)propane-1-sulfonate.
What is the SMILES notation for sodium 3-(3-isocyano-5-methyl-1,2,4-triazol-1-yl)propane-1-sulfonate?
The canonical SMILES for sodium 3-(3-isocyano-5-methyl-1,2,4-triazol-1-yl)propane-1-sulfonate is [C-]#[N+]c1nc(C)n(CCCS(=O)(=O)[O-])n1.[Na+].
What is the InChIKey of sodium 3-(3-isocyano-5-methyl-1,2,4-triazol-1-yl)propane-1-sulfonate?
The InChIKey is ZIMCMUXWIWRFKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10N4O3S.Na/c1-6-9-7(8-2)10-11(6)4-3-5-15(12,13)14;/h3-5H2,1H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 3-(3-isocyano-5-methyl-1,2,4-triazol-1-yl)propane-1-sulfonate?
sodium 3-(3-isocyano-5-methyl-1,2,4-triazol-1-yl)propane-1-sulfonate has a molecular weight of 252.23 g/mol, XLogP of -2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(3-isocyano-5-methyl-1,2,4-triazol-1-yl)propane-1-sulfonate is sourced from PubChem (CID 21052281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).