4-methyl-4-oxido-3,5-diphenyl-1,2,4-triazolidin-4-ium

C15H17N3O — CID 144961459

IUPAC4-methyl-4-oxido-3,5-diphenyl-1,2,4-triazolidin-4-ium
SMILESC[N+]1([O-])C(c2ccccc2)NNC1c1ccccc1
InChIInChI=1S/C15H17N3O/c1-18(19)14(12-8-4-2-5-9-12)16-17-15(18)13-10-6-3-7-11-13/h2-11,14-17H,1H3
InChIKeyWAMUNWFFEVWRPJ-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.44
Rot. Bonds2

About 4-methyl-4-oxido-3,5-diphenyl-1,2,4-triazolidin-4-ium

4-methyl-4-oxido-3,5-diphenyl-1,2,4-triazolidin-4-ium (PubChem CID 144961459) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-methyl-4-oxido-3,5-diphenyl-1,2,4-triazolidin-4-ium.

Molecular Properties

Compound Name4-methyl-4-oxido-3,5-diphenyl-1,2,4-triazolidin-4-ium
PubChem CID144961459
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name4-methyl-4-oxido-3,5-diphenyl-1,2,4-triazolidin-4-ium
SMILESC[N+]1([O-])C(c2ccccc2)NNC1c1ccccc1
InChIInChI=1S/C15H17N3O/c1-18(19)14(12-8-4-2-5-9-12)16-17-15(18)13-10-6-3-7-11-13/h2-11,14-17H,1H3
InChIKeyWAMUNWFFEVWRPJ-UHFFFAOYSA-N
XLogP2.44
TPSA47.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-oxido-3,5-diphenyl-1,2,4-triazolidin-4-ium?
The IUPAC name of 4-methyl-4-oxido-3,5-diphenyl-1,2,4-triazolidin-4-ium (CID 144961459) is 4-methyl-4-oxido-3,5-diphenyl-1,2,4-triazolidin-4-ium.
What is the SMILES notation for 4-methyl-4-oxido-3,5-diphenyl-1,2,4-triazolidin-4-ium?
The canonical SMILES for 4-methyl-4-oxido-3,5-diphenyl-1,2,4-triazolidin-4-ium is C[N+]1([O-])C(c2ccccc2)NNC1c1ccccc1.
What is the InChIKey of 4-methyl-4-oxido-3,5-diphenyl-1,2,4-triazolidin-4-ium?
The InChIKey is WAMUNWFFEVWRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-18(19)14(12-8-4-2-5-9-12)16-17-15(18)13-10-6-3-7-11-13/h2-11,14-17H,1H3.
What are the key properties of 4-methyl-4-oxido-3,5-diphenyl-1,2,4-triazolidin-4-ium?
4-methyl-4-oxido-3,5-diphenyl-1,2,4-triazolidin-4-ium has a molecular weight of 255.32 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-oxido-3,5-diphenyl-1,2,4-triazolidin-4-ium is sourced from PubChem (CID 144961459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).