3-(5-bromo-2-fluorophenyl)-5-propan-2-yl-1H-1,2,4-triazole

C11H11BrFN3 — CID 61349382

IUPAC3-(5-bromo-2-fluorophenyl)-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(-c2cc(Br)ccc2F)n[nH]1
InChIInChI=1S/C11H11BrFN3/c1-6(2)10-14-11(16-15-10)8-5-7(12)3-4-9(8)13/h3-6H,1-2H3,(H,14,15,16)
InChIKeyMGIFWVSLPACFPC-UHFFFAOYSA-N
MW284.13 g/mol
LogP3.50
Rot. Bonds2

About 3-(5-bromo-2-fluorophenyl)-5-propan-2-yl-1H-1,2,4-triazole

3-(5-bromo-2-fluorophenyl)-5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 61349382) has the molecular formula C11H11BrFN3 and a molecular weight of 284.13 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-5-propan-2-yl-1H-1,2,4-triazole
PubChem CID61349382
Molecular FormulaC11H11BrFN3
Molecular Weight284.13 g/mol
Exact Mass283.01
IUPAC Name3-(5-bromo-2-fluorophenyl)-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(-c2cc(Br)ccc2F)n[nH]1
InChIInChI=1S/C11H11BrFN3/c1-6(2)10-14-11(16-15-10)8-5-7(12)3-4-9(8)13/h3-6H,1-2H3,(H,14,15,16)
InChIKeyMGIFWVSLPACFPC-UHFFFAOYSA-N
XLogP3.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.13
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenyl)-5-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-5-propan-2-yl-1H-1,2,4-triazole (CID 61349382) is 3-(5-bromo-2-fluorophenyl)-5-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-5-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-5-propan-2-yl-1H-1,2,4-triazole is CC(C)c1nc(-c2cc(Br)ccc2F)n[nH]1.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is MGIFWVSLPACFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3/c1-6(2)10-14-11(16-15-10)8-5-7(12)3-4-9(8)13/h3-6H,1-2H3,(H,14,15,16).
What are the key properties of 3-(5-bromo-2-fluorophenyl)-5-propan-2-yl-1H-1,2,4-triazole?
3-(5-bromo-2-fluorophenyl)-5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 284.13 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenyl)-5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 61349382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).