sodium 4-methylbenzotriazol-1-ide

C7H6N3Na — CID 23687327

IUPACsodium 4-methylbenzotriazol-1-ide
SMILESCc1cccc2[n-]nnc12.[Na+]
InChIInChI=1S/C7H6N3.Na/c1-5-3-2-4-6-7(5)9-10-8-6;/h2-4H,1H3;/q-1;+1
InChIKeyREERYFLJRPUSHT-UHFFFAOYSA-N
MW155.14 g/mol
LogP-2.10
Rot. Bonds

About sodium 4-methylbenzotriazol-1-ide

sodium 4-methylbenzotriazol-1-ide (PubChem CID 23687327) has the molecular formula C7H6N3Na and a molecular weight of 155.14 g/mol. Its IUPAC name is sodium 4-methylbenzotriazol-1-ide.

Molecular Properties

Compound Namesodium 4-methylbenzotriazol-1-ide
PubChem CID23687327
Molecular FormulaC7H6N3Na
Molecular Weight155.14 g/mol
Exact Mass155.05
IUPAC Namesodium 4-methylbenzotriazol-1-ide
SMILESCc1cccc2[n-]nnc12.[Na+]
InChIInChI=1S/C7H6N3.Na/c1-5-3-2-4-6-7(5)9-10-8-6;/h2-4H,1H3;/q-1;+1
InChIKeyREERYFLJRPUSHT-UHFFFAOYSA-N
XLogP-2.10
TPSA39.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.14
LogP ≤ 5-2.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium 4-methylbenzotriazol-1-ide?
The IUPAC name of sodium 4-methylbenzotriazol-1-ide (CID 23687327) is sodium 4-methylbenzotriazol-1-ide.
What is the SMILES notation for sodium 4-methylbenzotriazol-1-ide?
The canonical SMILES for sodium 4-methylbenzotriazol-1-ide is Cc1cccc2[n-]nnc12.[Na+].
What is the InChIKey of sodium 4-methylbenzotriazol-1-ide?
The InChIKey is REERYFLJRPUSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N3.Na/c1-5-3-2-4-6-7(5)9-10-8-6;/h2-4H,1H3;/q-1;+1.
What are the key properties of sodium 4-methylbenzotriazol-1-ide?
sodium 4-methylbenzotriazol-1-ide has a molecular weight of 155.14 g/mol, XLogP of -2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methylbenzotriazol-1-ide is sourced from PubChem (CID 23687327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).