1-benzyl-4-chloro-3-oxidotriazol-3-ium

C9H8ClN3O — CID 562549

IUPAC1-benzyl-4-chloro-3-oxidotriazol-3-ium
SMILES[O-][n+]1nn(Cc2ccccc2)cc1Cl
InChIInChI=1S/C9H8ClN3O/c10-9-7-12(11-13(9)14)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyGYMIQCNEXNTQHP-UHFFFAOYSA-N
MW209.64 g/mol
LogP1.22
Rot. Bonds2

About 1-benzyl-4-chloro-3-oxidotriazol-3-ium

1-benzyl-4-chloro-3-oxidotriazol-3-ium (PubChem CID 562549) has the molecular formula C9H8ClN3O and a molecular weight of 209.64 g/mol. Its IUPAC name is 1-benzyl-4-chloro-3-oxidotriazol-3-ium.

Molecular Properties

Compound Name1-benzyl-4-chloro-3-oxidotriazol-3-ium
PubChem CID562549
Molecular FormulaC9H8ClN3O
Molecular Weight209.64 g/mol
Exact Mass209.04
IUPAC Name1-benzyl-4-chloro-3-oxidotriazol-3-ium
SMILES[O-][n+]1nn(Cc2ccccc2)cc1Cl
InChIInChI=1S/C9H8ClN3O/c10-9-7-12(11-13(9)14)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyGYMIQCNEXNTQHP-UHFFFAOYSA-N
XLogP1.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.64
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-chloro-3-oxidotriazol-3-ium?
The IUPAC name of 1-benzyl-4-chloro-3-oxidotriazol-3-ium (CID 562549) is 1-benzyl-4-chloro-3-oxidotriazol-3-ium.
What is the SMILES notation for 1-benzyl-4-chloro-3-oxidotriazol-3-ium?
The canonical SMILES for 1-benzyl-4-chloro-3-oxidotriazol-3-ium is [O-][n+]1nn(Cc2ccccc2)cc1Cl.
What is the InChIKey of 1-benzyl-4-chloro-3-oxidotriazol-3-ium?
The InChIKey is GYMIQCNEXNTQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O/c10-9-7-12(11-13(9)14)6-8-4-2-1-3-5-8/h1-5,7H,6H2.
What are the key properties of 1-benzyl-4-chloro-3-oxidotriazol-3-ium?
1-benzyl-4-chloro-3-oxidotriazol-3-ium has a molecular weight of 209.64 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-chloro-3-oxidotriazol-3-ium is sourced from PubChem (CID 562549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).