1-(3,5,6-trifluoro-2-pyridinyl)benzotriazole

C11H5F3N4 — CID 114072752

IUPAC1-(3,5,6-trifluoro-2-pyridinyl)benzotriazole
SMILESFc1cc(F)c(-n2nnc3ccccc32)nc1F
InChIInChI=1S/C11H5F3N4/c12-6-5-7(13)11(15-10(6)14)18-9-4-2-1-3-8(9)16-17-18/h1-5H
InChIKeyKWAUAVWMTGMMQU-UHFFFAOYSA-N
MW250.18 g/mol
LogP2.23
Rot. Bonds1

About 1-(3,5,6-trifluoro-2-pyridinyl)benzotriazole

1-(3,5,6-trifluoro-2-pyridinyl)benzotriazole (PubChem CID 114072752) has the molecular formula C11H5F3N4 and a molecular weight of 250.18 g/mol. Its IUPAC name is 1-(3,5,6-trifluoro-2-pyridinyl)benzotriazole.

Molecular Properties

Compound Name1-(3,5,6-trifluoro-2-pyridinyl)benzotriazole
PubChem CID114072752
Molecular FormulaC11H5F3N4
Molecular Weight250.18 g/mol
Exact Mass250.05
IUPAC Name1-(3,5,6-trifluoro-2-pyridinyl)benzotriazole
SMILESFc1cc(F)c(-n2nnc3ccccc32)nc1F
InChIInChI=1S/C11H5F3N4/c12-6-5-7(13)11(15-10(6)14)18-9-4-2-1-3-8(9)16-17-18/h1-5H
InChIKeyKWAUAVWMTGMMQU-UHFFFAOYSA-N
XLogP2.23
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(benzotriazol-1-yl)-8-fluoro-2-(trifluoromethyl)quinazoline
CID 110435831
2-(benzotriazol-1-yl)-4,6-difluoroaniline
CID 113325367
2-(benzotriazol-1-yl)-4-fluoroaniline
CID 62376112
1-(3,5-dichloro-2-pyridinyl)benzotriazole
CID 4825894
2-(benzotriazol-1-yl)-6-chloropyridin-3-amine
CID 113317011
4-(benzotriazol-1-yl)-2-phenylquinazoline
CID 2455828
6-(benzotriazol-1-yl)-3,5-dichloro-N-methylpyridin-2-amine
CID 102760218
1-(1H-indazol-3-yl)benzotriazole
CID 45104174
2-(benzotriazol-1-yl)pyridin-3-amine
CID 42281444
4-(benzotriazol-1-yl)-5-bromo-N-methylpyrimidin-2-amine
CID 80853309
1-(5-bromo-1H-indazol-3-yl)benzotriazole
CID 45104177
[2-(benzotriazol-1-yl)-6-fluorophenyl]methanol
CID 114065329

Frequently Asked Questions

What is the IUPAC name of 1-(3,5,6-trifluoro-2-pyridinyl)benzotriazole?
The IUPAC name of 1-(3,5,6-trifluoro-2-pyridinyl)benzotriazole (CID 114072752) is 1-(3,5,6-trifluoro-2-pyridinyl)benzotriazole.
What is the SMILES notation for 1-(3,5,6-trifluoro-2-pyridinyl)benzotriazole?
The canonical SMILES for 1-(3,5,6-trifluoro-2-pyridinyl)benzotriazole is Fc1cc(F)c(-n2nnc3ccccc32)nc1F.
What is the InChIKey of 1-(3,5,6-trifluoro-2-pyridinyl)benzotriazole?
The InChIKey is KWAUAVWMTGMMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N4/c12-6-5-7(13)11(15-10(6)14)18-9-4-2-1-3-8(9)16-17-18/h1-5H.
What are the key properties of 1-(3,5,6-trifluoro-2-pyridinyl)benzotriazole?
1-(3,5,6-trifluoro-2-pyridinyl)benzotriazole has a molecular weight of 250.18 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5,6-trifluoro-2-pyridinyl)benzotriazole is sourced from PubChem (CID 114072752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).