3-[1-(3-bromophenyl)-1-fluoroethyl]-4-methyl-1,2,4-triazole

C11H11BrFN3 — CID 170271118

IUPAC3-[1-(3-bromophenyl)-1-fluoroethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(C)(F)c1cccc(Br)c1
InChIInChI=1S/C11H11BrFN3/c1-11(13,10-15-14-7-16(10)2)8-4-3-5-9(12)6-8/h3-7H,1-2H3
InChIKeyOEHKJPLGWIYPEH-UHFFFAOYSA-N
MW284.13 g/mol
LogP2.81
Rot. Bonds2

About 3-[1-(3-bromophenyl)-1-fluoroethyl]-4-methyl-1,2,4-triazole

3-[1-(3-bromophenyl)-1-fluoroethyl]-4-methyl-1,2,4-triazole (PubChem CID 170271118) has the molecular formula C11H11BrFN3 and a molecular weight of 284.13 g/mol. Its IUPAC name is 3-[1-(3-bromophenyl)-1-fluoroethyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(3-bromophenyl)-1-fluoroethyl]-4-methyl-1,2,4-triazole
PubChem CID170271118
Molecular FormulaC11H11BrFN3
Molecular Weight284.13 g/mol
Exact Mass283.01
IUPAC Name3-[1-(3-bromophenyl)-1-fluoroethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(C)(F)c1cccc(Br)c1
InChIInChI=1S/C11H11BrFN3/c1-11(13,10-15-14-7-16(10)2)8-4-3-5-9(12)6-8/h3-7H,1-2H3
InChIKeyOEHKJPLGWIYPEH-UHFFFAOYSA-N
XLogP2.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.13
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromophenyl)-1-fluoroethyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[1-(3-bromophenyl)-1-fluoroethyl]-4-methyl-1,2,4-triazole (CID 170271118) is 3-[1-(3-bromophenyl)-1-fluoroethyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(3-bromophenyl)-1-fluoroethyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(3-bromophenyl)-1-fluoroethyl]-4-methyl-1,2,4-triazole is Cn1cnnc1C(C)(F)c1cccc(Br)c1.
What is the InChIKey of 3-[1-(3-bromophenyl)-1-fluoroethyl]-4-methyl-1,2,4-triazole?
The InChIKey is OEHKJPLGWIYPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3/c1-11(13,10-15-14-7-16(10)2)8-4-3-5-9(12)6-8/h3-7H,1-2H3.
What are the key properties of 3-[1-(3-bromophenyl)-1-fluoroethyl]-4-methyl-1,2,4-triazole?
3-[1-(3-bromophenyl)-1-fluoroethyl]-4-methyl-1,2,4-triazole has a molecular weight of 284.13 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromophenyl)-1-fluoroethyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 170271118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).