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

C15H11BrFN3 — CID 22019261

IUPAC3-(4-bromophenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole
SMILESCc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1F
InChIInChI=1S/C15H11BrFN3/c1-10-18-19-15(11-6-8-12(16)9-7-11)20(10)14-5-3-2-4-13(14)17/h2-9H,1H3
InChIKeyIPMYISOUMXBKHK-UHFFFAOYSA-N
MW332.18 g/mol
LogP4.14
Rot. Bonds2

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

3-(4-bromophenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole (PubChem CID 22019261) has the molecular formula C15H11BrFN3 and a molecular weight of 332.18 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole
PubChem CID22019261
Molecular FormulaC15H11BrFN3
Molecular Weight332.18 g/mol
Exact Mass331.01
IUPAC Name3-(4-bromophenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole
SMILESCc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1F
InChIInChI=1S/C15H11BrFN3/c1-10-18-19-15(11-6-8-12(16)9-7-11)20(10)14-5-3-2-4-13(14)17/h2-9H,1H3
InChIKeyIPMYISOUMXBKHK-UHFFFAOYSA-N
XLogP4.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole?
The IUPAC name of 3-(4-bromophenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole (CID 22019261) is 3-(4-bromophenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromophenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-(4-bromophenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole is Cc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1F.
What is the InChIKey of 3-(4-bromophenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole?
The InChIKey is IPMYISOUMXBKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3/c1-10-18-19-15(11-6-8-12(16)9-7-11)20(10)14-5-3-2-4-13(14)17/h2-9H,1H3.
What are the key properties of 3-(4-bromophenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole?
3-(4-bromophenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole has a molecular weight of 332.18 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole is sourced from PubChem (CID 22019261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).