4-[2-(3-bromophenyl)ethyl]-1-methyltriazole

C11H12BrN3 — CID 112717449

IUPAC4-[2-(3-bromophenyl)ethyl]-1-methyltriazole
SMILESCn1cc(CCc2cccc(Br)c2)nn1
InChIInChI=1S/C11H12BrN3/c1-15-8-11(13-14-15)6-5-9-3-2-4-10(12)7-9/h2-4,7-8H,5-6H2,1H3
InChIKeyOXUCQYRNONFJBS-UHFFFAOYSA-N
MW266.14 g/mol
LogP2.36
Rot. Bonds3

About 4-[2-(3-bromophenyl)ethyl]-1-methyltriazole

4-[2-(3-bromophenyl)ethyl]-1-methyltriazole (PubChem CID 112717449) has the molecular formula C11H12BrN3 and a molecular weight of 266.14 g/mol. Its IUPAC name is 4-[2-(3-bromophenyl)ethyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[2-(3-bromophenyl)ethyl]-1-methyltriazole
PubChem CID112717449
Molecular FormulaC11H12BrN3
Molecular Weight266.14 g/mol
Exact Mass265.02
IUPAC Name4-[2-(3-bromophenyl)ethyl]-1-methyltriazole
SMILESCn1cc(CCc2cccc(Br)c2)nn1
InChIInChI=1S/C11H12BrN3/c1-15-8-11(13-14-15)6-5-9-3-2-4-10(12)7-9/h2-4,7-8H,5-6H2,1H3
InChIKeyOXUCQYRNONFJBS-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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Related Compounds

2-[(3-bromophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107053010
4-[2-(1-methyltriazol-4-yl)ethyl]pyridin-2-amine
CID 107054471
N-[2-[(3-bromophenyl)methyl]-3-(1-methyltriazol-4-yl)propyl]cyclopropanamine
CID 107053018
(1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 81381613
2-(3-bromophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol
CID 114079226
4-[2-(3-bromophenyl)ethyl]-2H-triazole
CID 112717442
2-amino-6-[2-(3-bromophenyl)ethyl]-3-methylpyrimidin-4-one
CID 11645215
3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460638
4-[2-(2,5-diethylphenyl)ethyl]-1-methyltriazole
CID 112717080
ethane;1-methyl-4-propyltriazole
CID 168923376
2-(3-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 103698589
4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-1-methyltriazole
CID 112719240

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenyl)ethyl]-1-methyltriazole?
The IUPAC name of 4-[2-(3-bromophenyl)ethyl]-1-methyltriazole (CID 112717449) is 4-[2-(3-bromophenyl)ethyl]-1-methyltriazole.
What is the SMILES notation for 4-[2-(3-bromophenyl)ethyl]-1-methyltriazole?
The canonical SMILES for 4-[2-(3-bromophenyl)ethyl]-1-methyltriazole is Cn1cc(CCc2cccc(Br)c2)nn1.
What is the InChIKey of 4-[2-(3-bromophenyl)ethyl]-1-methyltriazole?
The InChIKey is OXUCQYRNONFJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3/c1-15-8-11(13-14-15)6-5-9-3-2-4-10(12)7-9/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 4-[2-(3-bromophenyl)ethyl]-1-methyltriazole?
4-[2-(3-bromophenyl)ethyl]-1-methyltriazole 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 4-[2-(3-bromophenyl)ethyl]-1-methyltriazole is sourced from PubChem (CID 112717449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).