1-(2-bromo-5-fluorophenyl)-4-tert-butyltriazole

C12H13BrFN3 — CID 21069768

IUPAC1-(2-bromo-5-fluorophenyl)-4-tert-butyltriazole
SMILESCC(C)(C)c1cn(-c2cc(F)ccc2Br)nn1
InChIInChI=1S/C12H13BrFN3/c1-12(2,3)11-7-17(16-15-11)10-6-8(14)4-5-9(10)13/h4-7H,1-3H3
InChIKeyPBKOQIBIYIGKQY-UHFFFAOYSA-N
MW298.16 g/mol
LogP3.47
Rot. Bonds1

About 1-(2-bromo-5-fluorophenyl)-4-tert-butyltriazole

1-(2-bromo-5-fluorophenyl)-4-tert-butyltriazole (PubChem CID 21069768) has the molecular formula C12H13BrFN3 and a molecular weight of 298.16 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-4-tert-butyltriazole.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-4-tert-butyltriazole
PubChem CID21069768
Molecular FormulaC12H13BrFN3
Molecular Weight298.16 g/mol
Exact Mass297.03
IUPAC Name1-(2-bromo-5-fluorophenyl)-4-tert-butyltriazole
SMILESCC(C)(C)c1cn(-c2cc(F)ccc2Br)nn1
InChIInChI=1S/C12H13BrFN3/c1-12(2,3)11-7-17(16-15-11)10-6-8(14)4-5-9(10)13/h4-7H,1-3H3
InChIKeyPBKOQIBIYIGKQY-UHFFFAOYSA-N
XLogP3.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-4-tert-butyltriazole?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-4-tert-butyltriazole (CID 21069768) is 1-(2-bromo-5-fluorophenyl)-4-tert-butyltriazole.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-4-tert-butyltriazole?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-4-tert-butyltriazole is CC(C)(C)c1cn(-c2cc(F)ccc2Br)nn1.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-4-tert-butyltriazole?
The InChIKey is PBKOQIBIYIGKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3/c1-12(2,3)11-7-17(16-15-11)10-6-8(14)4-5-9(10)13/h4-7H,1-3H3.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-4-tert-butyltriazole?
1-(2-bromo-5-fluorophenyl)-4-tert-butyltriazole has a molecular weight of 298.16 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-4-tert-butyltriazole is sourced from PubChem (CID 21069768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).