sodium benzotriazol-1-ide

C6H4N3Na — CID 3517935

IUPACsodium benzotriazol-1-ide
SMILES[Na+].c1ccc2[n-]nnc2c1
InChIInChI=1S/C6H4N3.Na/c1-2-4-6-5(3-1)7-9-8-6;/h1-4H;/q-1;+1
InChIKeyPOCQWBKETUXWSC-UHFFFAOYSA-N
MW141.11 g/mol
LogP-2.41
Rot. Bonds

About sodium benzotriazol-1-ide

sodium benzotriazol-1-ide (PubChem CID 3517935) has the molecular formula C6H4N3Na and a molecular weight of 141.11 g/mol. Its IUPAC name is sodium benzotriazol-1-ide.

Molecular Properties

Compound Namesodium benzotriazol-1-ide
PubChem CID3517935
Molecular FormulaC6H4N3Na
Molecular Weight141.11 g/mol
Exact Mass141.03
IUPAC Namesodium benzotriazol-1-ide
SMILES[Na+].c1ccc2[n-]nnc2c1
InChIInChI=1S/C6H4N3.Na/c1-2-4-6-5(3-1)7-9-8-6;/h1-4H;/q-1;+1
InChIKeyPOCQWBKETUXWSC-UHFFFAOYSA-N
XLogP-2.41
TPSA39.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.11
LogP ≤ 5-2.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium benzotriazol-1-ide?
The IUPAC name of sodium benzotriazol-1-ide (CID 3517935) is sodium benzotriazol-1-ide.
What is the SMILES notation for sodium benzotriazol-1-ide?
The canonical SMILES for sodium benzotriazol-1-ide is [Na+].c1ccc2[n-]nnc2c1.
What is the InChIKey of sodium benzotriazol-1-ide?
The InChIKey is POCQWBKETUXWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N3.Na/c1-2-4-6-5(3-1)7-9-8-6;/h1-4H;/q-1;+1.
What are the key properties of sodium benzotriazol-1-ide?
sodium benzotriazol-1-ide has a molecular weight of 141.11 g/mol, XLogP of -2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium benzotriazol-1-ide is sourced from PubChem (CID 3517935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).