1-(4-bromo-3-fluorophenyl)triazol-4-amine

C8H6BrFN4 — CID 79507458

IUPAC1-(4-bromo-3-fluorophenyl)triazol-4-amine
SMILESNc1cn(-c2ccc(Br)c(F)c2)nn1
InChIInChI=1S/C8H6BrFN4/c9-6-2-1-5(3-7(6)10)14-4-8(11)12-13-14/h1-4H,11H2
InChIKeyJQQJYOPGDOWMNA-UHFFFAOYSA-N
MW257.07 g/mol
LogP1.75
Rot. Bonds1

About 1-(4-bromo-3-fluorophenyl)triazol-4-amine

1-(4-bromo-3-fluorophenyl)triazol-4-amine (PubChem CID 79507458) has the molecular formula C8H6BrFN4 and a molecular weight of 257.07 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)triazol-4-amine.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)triazol-4-amine
PubChem CID79507458
Molecular FormulaC8H6BrFN4
Molecular Weight257.07 g/mol
Exact Mass255.98
IUPAC Name1-(4-bromo-3-fluorophenyl)triazol-4-amine
SMILESNc1cn(-c2ccc(Br)c(F)c2)nn1
InChIInChI=1S/C8H6BrFN4/c9-6-2-1-5(3-7(6)10)14-4-8(11)12-13-14/h1-4H,11H2
InChIKeyJQQJYOPGDOWMNA-UHFFFAOYSA-N
XLogP1.75
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.07
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)triazol-4-amine?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)triazol-4-amine (CID 79507458) is 1-(4-bromo-3-fluorophenyl)triazol-4-amine.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)triazol-4-amine?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)triazol-4-amine is Nc1cn(-c2ccc(Br)c(F)c2)nn1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)triazol-4-amine?
The InChIKey is JQQJYOPGDOWMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFN4/c9-6-2-1-5(3-7(6)10)14-4-8(11)12-13-14/h1-4H,11H2.
What are the key properties of 1-(4-bromo-3-fluorophenyl)triazol-4-amine?
1-(4-bromo-3-fluorophenyl)triazol-4-amine has a molecular weight of 257.07 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)triazol-4-amine is sourced from PubChem (CID 79507458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).