1-(4-bromophenyl)-4-(fluoromethyl)triazole

C9H7BrFN3 — CID 53473029

IUPAC1-(4-bromophenyl)-4-(fluoromethyl)triazole
SMILESFCc1cn(-c2ccc(Br)cc2)nn1
InChIInChI=1S/C9H7BrFN3/c10-7-1-3-9(4-2-7)14-6-8(5-11)12-13-14/h1-4,6H,5H2
InChIKeyHFNLVSDTROJYJZ-UHFFFAOYSA-N
MW256.08 g/mol
LogP2.50
Rot. Bonds2

About 1-(4-bromophenyl)-4-(fluoromethyl)triazole

1-(4-bromophenyl)-4-(fluoromethyl)triazole (PubChem CID 53473029) has the molecular formula C9H7BrFN3 and a molecular weight of 256.08 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-(fluoromethyl)triazole.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-(fluoromethyl)triazole
PubChem CID53473029
Molecular FormulaC9H7BrFN3
Molecular Weight256.08 g/mol
Exact Mass254.98
IUPAC Name1-(4-bromophenyl)-4-(fluoromethyl)triazole
SMILESFCc1cn(-c2ccc(Br)cc2)nn1
InChIInChI=1S/C9H7BrFN3/c10-7-1-3-9(4-2-7)14-6-8(5-11)12-13-14/h1-4,6H,5H2
InChIKeyHFNLVSDTROJYJZ-UHFFFAOYSA-N
XLogP2.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.08
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-(fluoromethyl)triazole?
The IUPAC name of 1-(4-bromophenyl)-4-(fluoromethyl)triazole (CID 53473029) is 1-(4-bromophenyl)-4-(fluoromethyl)triazole.
What is the SMILES notation for 1-(4-bromophenyl)-4-(fluoromethyl)triazole?
The canonical SMILES for 1-(4-bromophenyl)-4-(fluoromethyl)triazole is FCc1cn(-c2ccc(Br)cc2)nn1.
What is the InChIKey of 1-(4-bromophenyl)-4-(fluoromethyl)triazole?
The InChIKey is HFNLVSDTROJYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFN3/c10-7-1-3-9(4-2-7)14-6-8(5-11)12-13-14/h1-4,6H,5H2.
What are the key properties of 1-(4-bromophenyl)-4-(fluoromethyl)triazole?
1-(4-bromophenyl)-4-(fluoromethyl)triazole has a molecular weight of 256.08 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-(fluoromethyl)triazole is sourced from PubChem (CID 53473029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).