4-Carboxy-1,2,3-triazole-5-thiol trisodium salt

C3H3N3Na3O2S — CID 70603934

IUPAC—
SMILESO=C(O)c1n[nH][nH]c1=S.[Na].[Na].[Na]
InChIInChI=1S/C3H3N3O2S.3Na/c7-3(8)1-2(9)5-6-4-1;;;/h(H,7,8)(H2,4,5,6,9);;;
InChIKeyBMJOWKWBBKBDSX-UHFFFAOYSA-N
MW214.11 g/mol
LogP-0.98
Rot. Bonds1

About 4-Carboxy-1,2,3-triazole-5-thiol trisodium salt

4-Carboxy-1,2,3-triazole-5-thiol trisodium salt (PubChem CID 70603934) has the molecular formula C3H3N3Na3O2S and a molecular weight of 214.11 g/mol.

Molecular Properties

Compound Name4-Carboxy-1,2,3-triazole-5-thiol trisodium salt
PubChem CID70603934
Molecular FormulaC3H3N3Na3O2S
Molecular Weight214.11 g/mol
Exact Mass213.96
IUPAC Name—
SMILESO=C(O)c1n[nH][nH]c1=S.[Na].[Na].[Na]
InChIInChI=1S/C3H3N3O2S.3Na/c7-3(8)1-2(9)5-6-4-1;;;/h(H,7,8)(H2,4,5,6,9);;;
InChIKeyBMJOWKWBBKBDSX-UHFFFAOYSA-N
XLogP-0.98
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-Carboxy-1,2,3-triazole-5-thiol trisodium salt?
The IUPAC name of 4-Carboxy-1,2,3-triazole-5-thiol trisodium salt (CID 70603934) is not available.
What is the SMILES notation for 4-Carboxy-1,2,3-triazole-5-thiol trisodium salt?
The canonical SMILES for 4-Carboxy-1,2,3-triazole-5-thiol trisodium salt is O=C(O)c1n[nH][nH]c1=S.[Na].[Na].[Na].
What is the InChIKey of 4-Carboxy-1,2,3-triazole-5-thiol trisodium salt?
The InChIKey is BMJOWKWBBKBDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3O2S.3Na/c7-3(8)1-2(9)5-6-4-1;;;/h(H,7,8)(H2,4,5,6,9);;;.
What are the key properties of 4-Carboxy-1,2,3-triazole-5-thiol trisodium salt?
4-Carboxy-1,2,3-triazole-5-thiol trisodium salt has a molecular weight of 214.11 g/mol, XLogP of -0.98, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Carboxy-1,2,3-triazole-5-thiol trisodium salt is sourced from PubChem (CID 70603934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).