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'}

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Related Compounds

1-[[6-Bromo-5-(trifluoromethyl)pyridin-2-yl]-methylamino]-3,4-dimethylpyrrole-2,5-dione
CID 52914496
6-Bromo-N-(2,2-difluoroethyl)-N-methylpyridin-2-amine
CID 86727989
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one
CID 139510670
[(E)-2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139510915
[2-[[4-(6-Bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139510919
2-bromo-6-[4-methyl-5-(trifluoromethyl)-3H-1,2,4-triazol-2-yl]pyridine
CID 141291032
1-[[6-Bromo-5-(difluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione
CID 146245229
2-[2-(Aminomethyl)-3,3-difluoroprop-2-enyl]-4-(6-bromo-3-methylpyridin-2-yl)-1,2,4-triazol-3-one
CID 153607625
2-[2-(Aminomethyl)-3,3-difluoroprop-2-enyl]-4-(6-bromopyridin-2-yl)-1,2,4-triazol-3-one
CID 153607735
[2-[[4-(6-Bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid
CID 154928537
2-[2-(Aminomethyl)-3,3-difluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
CID 154928542
N-(6-bromo-2-pyridinyl)-2,2-difluoro-N-methylacetamide
CID 172214026

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).