2-(6-bromo-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

C9H6BrF3N4O — CID 87350062

IUPAC2-(6-bromo-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(-c2cccc(Br)n2)c1=O
InChIInChI=1S/C9H6BrF3N4O/c1-16-7(9(11,12)13)15-17(8(16)18)6-4-2-3-5(10)14-6/h2-4H,1H3
InChIKeyRMQAPDKRVIWWSE-UHFFFAOYSA-N
MW323.07 g/mol
LogP1.75
Rot. Bonds1

About 2-(6-bromo-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

2-(6-bromo-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 87350062) has the molecular formula C9H6BrF3N4O and a molecular weight of 323.07 g/mol. Its IUPAC name is 2-(6-bromo-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(6-bromo-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID87350062
Molecular FormulaC9H6BrF3N4O
Molecular Weight323.07 g/mol
Exact Mass321.97
IUPAC Name2-(6-bromo-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(-c2cccc(Br)n2)c1=O
InChIInChI=1S/C9H6BrF3N4O/c1-16-7(9(11,12)13)15-17(8(16)18)6-4-2-3-5(10)14-6/h2-4H,1H3
InChIKeyRMQAPDKRVIWWSE-UHFFFAOYSA-N
XLogP1.75
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.07
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-(6-bromo-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-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

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(6-bromo-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 87350062) is 2-(6-bromo-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(6-bromo-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(6-bromo-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(-c2cccc(Br)n2)c1=O.
What is the InChIKey of 2-(6-bromo-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is RMQAPDKRVIWWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N4O/c1-16-7(9(11,12)13)15-17(8(16)18)6-4-2-3-5(10)14-6/h2-4H,1H3.
What are the key properties of 2-(6-bromo-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-(6-bromo-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 323.07 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 87350062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).