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

C11H12BrN3 — CID 82486930

IUPAC3-[2-(3-bromophenyl)ethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CCc1cccc(Br)c1
InChIInChI=1S/C11H12BrN3/c1-15-8-13-14-11(15)6-5-9-3-2-4-10(12)7-9/h2-4,7-8H,5-6H2,1H3
InChIKeyZHTXTHKVSCVJOK-UHFFFAOYSA-N
MW266.14 g/mol
LogP2.36
Rot. Bonds3

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

3-[2-(3-bromophenyl)ethyl]-4-methyl-1,2,4-triazole (PubChem CID 82486930) has the molecular formula C11H12BrN3 and a molecular weight of 266.14 g/mol. Its IUPAC name is 3-[2-(3-bromophenyl)ethyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(3-bromophenyl)ethyl]-4-methyl-1,2,4-triazole
PubChem CID82486930
Molecular FormulaC11H12BrN3
Molecular Weight266.14 g/mol
Exact Mass265.02
IUPAC Name3-[2-(3-bromophenyl)ethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CCc1cccc(Br)c1
InChIInChI=1S/C11H12BrN3/c1-15-8-13-14-11(15)6-5-9-3-2-4-10(12)7-9/h2-4,7-8H,5-6H2,1H3
InChIKeyZHTXTHKVSCVJOK-UHFFFAOYSA-N
XLogP2.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenyl)ethyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-(3-bromophenyl)ethyl]-4-methyl-1,2,4-triazole (CID 82486930) is 3-[2-(3-bromophenyl)ethyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(3-bromophenyl)ethyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(3-bromophenyl)ethyl]-4-methyl-1,2,4-triazole is Cn1cnnc1CCc1cccc(Br)c1.
What is the InChIKey of 3-[2-(3-bromophenyl)ethyl]-4-methyl-1,2,4-triazole?
The InChIKey is ZHTXTHKVSCVJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3/c1-15-8-13-14-11(15)6-5-9-3-2-4-10(12)7-9/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 3-[2-(3-bromophenyl)ethyl]-4-methyl-1,2,4-triazole?
3-[2-(3-bromophenyl)ethyl]-4-methyl-1,2,4-triazole has a molecular weight of 266.14 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenyl)ethyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 82486930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).