1-(4-bromo-3-fluorophenyl)-5-methyltriazole

C9H7BrFN3 — CID 155652891

IUPAC1-(4-bromo-3-fluorophenyl)-5-methyltriazole
SMILESCc1cnnn1-c1ccc(Br)c(F)c1
InChIInChI=1S/C9H7BrFN3/c1-6-5-12-13-14(6)7-2-3-8(10)9(11)4-7/h2-5H,1H3
InChIKeyXHXMRNJMTXACIN-UHFFFAOYSA-N
MW256.08 g/mol
LogP2.48
Rot. Bonds1

About 1-(4-bromo-3-fluorophenyl)-5-methyltriazole

1-(4-bromo-3-fluorophenyl)-5-methyltriazole (PubChem CID 155652891) has the molecular formula C9H7BrFN3 and a molecular weight of 256.08 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-5-methyltriazole.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-5-methyltriazole
PubChem CID155652891
Molecular FormulaC9H7BrFN3
Molecular Weight256.08 g/mol
Exact Mass254.98
IUPAC Name1-(4-bromo-3-fluorophenyl)-5-methyltriazole
SMILESCc1cnnn1-c1ccc(Br)c(F)c1
InChIInChI=1S/C9H7BrFN3/c1-6-5-12-13-14(6)7-2-3-8(10)9(11)4-7/h2-5H,1H3
InChIKeyXHXMRNJMTXACIN-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

Analyze 1-(4-bromo-3-fluorophenyl)-5-methyltriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-5-methyltriazole?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-5-methyltriazole (CID 155652891) is 1-(4-bromo-3-fluorophenyl)-5-methyltriazole.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-5-methyltriazole?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-5-methyltriazole is Cc1cnnn1-c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-5-methyltriazole?
The InChIKey is XHXMRNJMTXACIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFN3/c1-6-5-12-13-14(6)7-2-3-8(10)9(11)4-7/h2-5H,1H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-5-methyltriazole?
1-(4-bromo-3-fluorophenyl)-5-methyltriazole 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-3-fluorophenyl)-5-methyltriazole is sourced from PubChem (CID 155652891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).