3-(2-bromo-5-fluorophenyl)-4-methyl-1,2,4-triazole

C9H7BrFN3 — CID 115395337

IUPAC3-(2-bromo-5-fluorophenyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1-c1cc(F)ccc1Br
InChIInChI=1S/C9H7BrFN3/c1-14-5-12-13-9(14)7-4-6(11)2-3-8(7)10/h2-5H,1H3
InChIKeyGTOXHLDKGWETJN-UHFFFAOYSA-N
MW256.08 g/mol
LogP2.38
Rot. Bonds1

About 3-(2-bromo-5-fluorophenyl)-4-methyl-1,2,4-triazole

3-(2-bromo-5-fluorophenyl)-4-methyl-1,2,4-triazole (PubChem CID 115395337) has the molecular formula C9H7BrFN3 and a molecular weight of 256.08 g/mol. Its IUPAC name is 3-(2-bromo-5-fluorophenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-bromo-5-fluorophenyl)-4-methyl-1,2,4-triazole
PubChem CID115395337
Molecular FormulaC9H7BrFN3
Molecular Weight256.08 g/mol
Exact Mass254.98
IUPAC Name3-(2-bromo-5-fluorophenyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1-c1cc(F)ccc1Br
InChIInChI=1S/C9H7BrFN3/c1-14-5-12-13-9(14)7-4-6(11)2-3-8(7)10/h2-5H,1H3
InChIKeyGTOXHLDKGWETJN-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-fluorophenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-bromo-5-fluorophenyl)-4-methyl-1,2,4-triazole (CID 115395337) is 3-(2-bromo-5-fluorophenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-bromo-5-fluorophenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-bromo-5-fluorophenyl)-4-methyl-1,2,4-triazole is Cn1cnnc1-c1cc(F)ccc1Br.
What is the InChIKey of 3-(2-bromo-5-fluorophenyl)-4-methyl-1,2,4-triazole?
The InChIKey is GTOXHLDKGWETJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFN3/c1-14-5-12-13-9(14)7-4-6(11)2-3-8(7)10/h2-5H,1H3.
What are the key properties of 3-(2-bromo-5-fluorophenyl)-4-methyl-1,2,4-triazole?
3-(2-bromo-5-fluorophenyl)-4-methyl-1,2,4-triazole has a molecular weight of 256.08 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-fluorophenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 115395337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).