1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-ium-4-one

C15H12F3N4O+ — CID 54009260

IUPAC1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-ium-4-one
SMILESNc1ccccc1-[n+]1cc(=O)n(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C15H11F3N4O/c16-15(17,18)10-5-7-11(8-6-10)22-14(23)9-21(20-22)13-4-2-1-3-12(13)19/h1-9H,(H2-,19,20,23)/p+1
InChIKeyKRDAHNDIUCAPAM-UHFFFAOYSA-O
MW321.28 g/mol
LogP2.04
Rot. Bonds2

About 1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-ium-4-one

1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-ium-4-one (PubChem CID 54009260) has the molecular formula C15H12F3N4O+ and a molecular weight of 321.28 g/mol. Its IUPAC name is 1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-ium-4-one.

Molecular Properties

Compound Name1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-ium-4-one
PubChem CID54009260
Molecular FormulaC15H12F3N4O+
Molecular Weight321.28 g/mol
Exact Mass321.10
IUPAC Name1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-ium-4-one
SMILESNc1ccccc1-[n+]1cc(=O)n(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C15H11F3N4O/c16-15(17,18)10-5-7-11(8-6-10)22-14(23)9-21(20-22)13-4-2-1-3-12(13)19/h1-9H,(H2-,19,20,23)/p+1
InChIKeyKRDAHNDIUCAPAM-UHFFFAOYSA-O
XLogP2.04
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-ium-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-ium-4-one?
The IUPAC name of 1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-ium-4-one (CID 54009260) is 1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-ium-4-one.
What is the SMILES notation for 1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-ium-4-one?
The canonical SMILES for 1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-ium-4-one is Nc1ccccc1-[n+]1cc(=O)n(-c2ccc(C(F)(F)F)cc2)[nH]1.
What is the InChIKey of 1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-ium-4-one?
The InChIKey is KRDAHNDIUCAPAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H11F3N4O/c16-15(17,18)10-5-7-11(8-6-10)22-14(23)9-21(20-22)13-4-2-1-3-12(13)19/h1-9H,(H2-,19,20,23)/p+1.
What are the key properties of 1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-ium-4-one?
1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-ium-4-one has a molecular weight of 321.28 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-ium-4-one is sourced from PubChem (CID 54009260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).