sodium 2H-benzotriazole-4-thiolate

C6H4N3NaS — CID 23120467

IUPACsodium 2H-benzotriazole-4-thiolate
SMILES[Na+].[S-]c1cccc2n[nH]nc12
InChIInChI=1S/C6H5N3S.Na/c10-5-3-1-2-4-6(5)8-9-7-4;/h1-3,10H,(H,7,8,9);/q;+1/p-1
InChIKeyPZLCLAFHXSDFTN-UHFFFAOYSA-M
MW173.18 g/mol
LogP-2.13
Rot. Bonds

About sodium 2H-benzotriazole-4-thiolate

sodium 2H-benzotriazole-4-thiolate (PubChem CID 23120467) has the molecular formula C6H4N3NaS and a molecular weight of 173.18 g/mol. Its IUPAC name is sodium 2H-benzotriazole-4-thiolate.

Molecular Properties

Compound Namesodium 2H-benzotriazole-4-thiolate
PubChem CID23120467
Molecular FormulaC6H4N3NaS
Molecular Weight173.18 g/mol
Exact Mass173.00
IUPAC Namesodium 2H-benzotriazole-4-thiolate
SMILES[Na+].[S-]c1cccc2n[nH]nc12
InChIInChI=1S/C6H5N3S.Na/c10-5-3-1-2-4-6(5)8-9-7-4;/h1-3,10H,(H,7,8,9);/q;+1/p-1
InChIKeyPZLCLAFHXSDFTN-UHFFFAOYSA-M
XLogP-2.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.18
LogP ≤ 5-2.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2H-benzotriazole-4-thiolate?
The IUPAC name of sodium 2H-benzotriazole-4-thiolate (CID 23120467) is sodium 2H-benzotriazole-4-thiolate.
What is the SMILES notation for sodium 2H-benzotriazole-4-thiolate?
The canonical SMILES for sodium 2H-benzotriazole-4-thiolate is [Na+].[S-]c1cccc2n[nH]nc12.
What is the InChIKey of sodium 2H-benzotriazole-4-thiolate?
The InChIKey is PZLCLAFHXSDFTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5N3S.Na/c10-5-3-1-2-4-6(5)8-9-7-4;/h1-3,10H,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 2H-benzotriazole-4-thiolate?
sodium 2H-benzotriazole-4-thiolate has a molecular weight of 173.18 g/mol, XLogP of -2.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2H-benzotriazole-4-thiolate is sourced from PubChem (CID 23120467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).