2,5,5-triphenyl-4H-1,2,4-triazol-2-ium-3-one

C20H16N3O+ — CID 134871110

IUPAC2,5,5-triphenyl-4H-1,2,4-triazol-2-ium-3-one
SMILESO=C1NC(c2ccccc2)(c2ccccc2)N=[N+]1c1ccccc1
InChIInChI=1S/C20H15N3O/c24-19-21-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)22-23(19)18-14-8-3-9-15-18/h1-15H/p+1
InChIKeyNSKGRHSWPKVCOO-UHFFFAOYSA-O
MW314.37 g/mol
LogP4.41
Rot. Bonds3

About 2,5,5-triphenyl-4H-1,2,4-triazol-2-ium-3-one

2,5,5-triphenyl-4H-1,2,4-triazol-2-ium-3-one (PubChem CID 134871110) has the molecular formula C20H16N3O+ and a molecular weight of 314.37 g/mol. Its IUPAC name is 2,5,5-triphenyl-4H-1,2,4-triazol-2-ium-3-one.

Molecular Properties

Compound Name2,5,5-triphenyl-4H-1,2,4-triazol-2-ium-3-one
PubChem CID134871110
Molecular FormulaC20H16N3O+
Molecular Weight314.37 g/mol
Exact Mass314.13
IUPAC Name2,5,5-triphenyl-4H-1,2,4-triazol-2-ium-3-one
SMILESO=C1NC(c2ccccc2)(c2ccccc2)N=[N+]1c1ccccc1
InChIInChI=1S/C20H15N3O/c24-19-21-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)22-23(19)18-14-8-3-9-15-18/h1-15H/p+1
InChIKeyNSKGRHSWPKVCOO-UHFFFAOYSA-O
XLogP4.41
TPSA44.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,5,5-triphenyl-4H-1,2,4-triazol-2-ium-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5R)-4,5-dihydroxy-4,5-diphenylimidazolidin-2-one
CID 729895
5,5-diphenyl-4H-1,2,4-triazine-3,6-dione
CID 69187699
2'-(4-bromophenyl)spiro[2,3-dihydrochromene-4,5'-4H-1,2,4-triazol-2-ium]-3'-one tetrafluoroborate
CID 11236176
(5S)-5-methyl-5-phenylpyrrolidine-2,4-dione
CID 91421764
3-bromo-5-methyl-5-phenylimidazolidine-2,4-dione
CID 4609446
2,2-diphenyl-3H-1,3-benzothiazin-4-one
CID 23828720
4-chloro-1-phenylpyridazin-1-ium-3,6-dione
CID 78169532
5-methyl-5-phenylimidazolidine-2,4-dithione
CID 3038265
sodium;5,5-diphenylimidazolidine-2,4-dione;hydride
CID 154804358
5,5-diphenylpyrrolidine-2,4-dione
CID 58992525
6-ethyl-3-methyl-3-phenylpiperazine-2,5-dione
CID 64883494
1,1'-biphenyl;5,5-diphenylimidazolidine-2,4-dione
CID 70574558

Frequently Asked Questions

What is the IUPAC name of 2,5,5-triphenyl-4H-1,2,4-triazol-2-ium-3-one?
The IUPAC name of 2,5,5-triphenyl-4H-1,2,4-triazol-2-ium-3-one (CID 134871110) is 2,5,5-triphenyl-4H-1,2,4-triazol-2-ium-3-one.
What is the SMILES notation for 2,5,5-triphenyl-4H-1,2,4-triazol-2-ium-3-one?
The canonical SMILES for 2,5,5-triphenyl-4H-1,2,4-triazol-2-ium-3-one is O=C1NC(c2ccccc2)(c2ccccc2)N=[N+]1c1ccccc1.
What is the InChIKey of 2,5,5-triphenyl-4H-1,2,4-triazol-2-ium-3-one?
The InChIKey is NSKGRHSWPKVCOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H15N3O/c24-19-21-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)22-23(19)18-14-8-3-9-15-18/h1-15H/p+1.
What are the key properties of 2,5,5-triphenyl-4H-1,2,4-triazol-2-ium-3-one?
2,5,5-triphenyl-4H-1,2,4-triazol-2-ium-3-one has a molecular weight of 314.37 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-triphenyl-4H-1,2,4-triazol-2-ium-3-one is sourced from PubChem (CID 134871110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).