3-[2-(2-bromophenyl)ethyl]-4,5-dimethyl-1,2,4-triazole

C12H14BrN3 — CID 82489308

IUPAC3-[2-(2-bromophenyl)ethyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(CCc2ccccc2Br)n1C
InChIInChI=1S/C12H14BrN3/c1-9-14-15-12(16(9)2)8-7-10-5-3-4-6-11(10)13/h3-6H,7-8H2,1-2H3
InChIKeyFYOZNAPHYGGIPO-UHFFFAOYSA-N
MW280.17 g/mol
LogP2.67
Rot. Bonds3

About 3-[2-(2-bromophenyl)ethyl]-4,5-dimethyl-1,2,4-triazole

3-[2-(2-bromophenyl)ethyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 82489308) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 3-[2-(2-bromophenyl)ethyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2-bromophenyl)ethyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID82489308
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name3-[2-(2-bromophenyl)ethyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(CCc2ccccc2Br)n1C
InChIInChI=1S/C12H14BrN3/c1-9-14-15-12(16(9)2)8-7-10-5-3-4-6-11(10)13/h3-6H,7-8H2,1-2H3
InChIKeyFYOZNAPHYGGIPO-UHFFFAOYSA-N
XLogP2.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromophenyl)ethyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[2-(2-bromophenyl)ethyl]-4,5-dimethyl-1,2,4-triazole (CID 82489308) is 3-[2-(2-bromophenyl)ethyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2-bromophenyl)ethyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(2-bromophenyl)ethyl]-4,5-dimethyl-1,2,4-triazole is Cc1nnc(CCc2ccccc2Br)n1C.
What is the InChIKey of 3-[2-(2-bromophenyl)ethyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is FYOZNAPHYGGIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-9-14-15-12(16(9)2)8-7-10-5-3-4-6-11(10)13/h3-6H,7-8H2,1-2H3.
What are the key properties of 3-[2-(2-bromophenyl)ethyl]-4,5-dimethyl-1,2,4-triazole?
3-[2-(2-bromophenyl)ethyl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 280.17 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromophenyl)ethyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 82489308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).