2-(3-chlorophenyl)-5-deuterio-1-oxidotriazol-1-ium

C8H6ClN3O — CID 135042609

IUPAC2-(3-chlorophenyl)-5-deuterio-1-oxidotriazol-1-ium
SMILES[2H]c1cnn(-c2cccc(Cl)c2)[n+]1[O-]
InChIInChI=1S/C8H6ClN3O/c9-7-2-1-3-8(6-7)12-10-4-5-11(12)13/h1-6H/i5D
InChIKeyUITHFQSSUGRYHI-UICOGKGYSA-N
MW196.62 g/mol
LogP1.16
Rot. Bonds1

About 2-(3-chlorophenyl)-5-deuterio-1-oxidotriazol-1-ium

2-(3-chlorophenyl)-5-deuterio-1-oxidotriazol-1-ium (PubChem CID 135042609) has the molecular formula C8H6ClN3O and a molecular weight of 196.62 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-deuterio-1-oxidotriazol-1-ium.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-deuterio-1-oxidotriazol-1-ium
PubChem CID135042609
Molecular FormulaC8H6ClN3O
Molecular Weight196.62 g/mol
Exact Mass196.03
IUPAC Name2-(3-chlorophenyl)-5-deuterio-1-oxidotriazol-1-ium
SMILES[2H]c1cnn(-c2cccc(Cl)c2)[n+]1[O-]
InChIInChI=1S/C8H6ClN3O/c9-7-2-1-3-8(6-7)12-10-4-5-11(12)13/h1-6H/i5D
InChIKeyUITHFQSSUGRYHI-UICOGKGYSA-N
XLogP1.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.62
LogP ≤ 51.16
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 2-(3-chlorophenyl)-5-deuterio-1-oxidotriazol-1-ium?
The IUPAC name of 2-(3-chlorophenyl)-5-deuterio-1-oxidotriazol-1-ium (CID 135042609) is 2-(3-chlorophenyl)-5-deuterio-1-oxidotriazol-1-ium.
What is the SMILES notation for 2-(3-chlorophenyl)-5-deuterio-1-oxidotriazol-1-ium?
The canonical SMILES for 2-(3-chlorophenyl)-5-deuterio-1-oxidotriazol-1-ium is [2H]c1cnn(-c2cccc(Cl)c2)[n+]1[O-].
What is the InChIKey of 2-(3-chlorophenyl)-5-deuterio-1-oxidotriazol-1-ium?
The InChIKey is UITHFQSSUGRYHI-UICOGKGYSA-N. The full InChI is InChI=1S/C8H6ClN3O/c9-7-2-1-3-8(6-7)12-10-4-5-11(12)13/h1-6H/i5D.
What are the key properties of 2-(3-chlorophenyl)-5-deuterio-1-oxidotriazol-1-ium?
2-(3-chlorophenyl)-5-deuterio-1-oxidotriazol-1-ium has a molecular weight of 196.62 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-deuterio-1-oxidotriazol-1-ium is sourced from PubChem (CID 135042609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).