1-(4-bromo-2-fluoro-5-methylphenyl)-1,2,4-triazole

C9H7BrFN3 — CID 141265914

IUPAC1-(4-bromo-2-fluoro-5-methylphenyl)-1,2,4-triazole
SMILESCc1cc(-n2cncn2)c(F)cc1Br
InChIInChI=1S/C9H7BrFN3/c1-6-2-9(8(11)3-7(6)10)14-5-12-4-13-14/h2-5H,1H3
InChIKeyGHHAQYIJBCWQED-UHFFFAOYSA-N
MW256.08 g/mol
LogP2.48
Rot. Bonds1

About 1-(4-bromo-2-fluoro-5-methylphenyl)-1,2,4-triazole

1-(4-bromo-2-fluoro-5-methylphenyl)-1,2,4-triazole (PubChem CID 141265914) has the molecular formula C9H7BrFN3 and a molecular weight of 256.08 g/mol. Its IUPAC name is 1-(4-bromo-2-fluoro-5-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-bromo-2-fluoro-5-methylphenyl)-1,2,4-triazole
PubChem CID141265914
Molecular FormulaC9H7BrFN3
Molecular Weight256.08 g/mol
Exact Mass254.98
IUPAC Name1-(4-bromo-2-fluoro-5-methylphenyl)-1,2,4-triazole
SMILESCc1cc(-n2cncn2)c(F)cc1Br
InChIInChI=1S/C9H7BrFN3/c1-6-2-9(8(11)3-7(6)10)14-5-12-4-13-14/h2-5H,1H3
InChIKeyGHHAQYIJBCWQED-UHFFFAOYSA-N
XLogP2.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.08
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluoro-5-methylphenyl)-1,2,4-triazole?
The IUPAC name of 1-(4-bromo-2-fluoro-5-methylphenyl)-1,2,4-triazole (CID 141265914) is 1-(4-bromo-2-fluoro-5-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-bromo-2-fluoro-5-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 1-(4-bromo-2-fluoro-5-methylphenyl)-1,2,4-triazole is Cc1cc(-n2cncn2)c(F)cc1Br.
What is the InChIKey of 1-(4-bromo-2-fluoro-5-methylphenyl)-1,2,4-triazole?
The InChIKey is GHHAQYIJBCWQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFN3/c1-6-2-9(8(11)3-7(6)10)14-5-12-4-13-14/h2-5H,1H3.
What are the key properties of 1-(4-bromo-2-fluoro-5-methylphenyl)-1,2,4-triazole?
1-(4-bromo-2-fluoro-5-methylphenyl)-1,2,4-triazole has a molecular weight of 256.08 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluoro-5-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 141265914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).