2-[4-(3-bromo-4-methylphenyl)triazol-1-yl]ethanamine

C11H13BrN4 — CID 105411955

IUPAC2-[4-(3-bromo-4-methylphenyl)triazol-1-yl]ethanamine
SMILESCc1ccc(-c2cn(CCN)nn2)cc1Br
InChIInChI=1S/C11H13BrN4/c1-8-2-3-9(6-10(8)12)11-7-16(5-4-13)15-14-11/h2-3,6-7H,4-5,13H2,1H3
InChIKeyUHRPZEQPPYMJNK-UHFFFAOYSA-N
MW281.16 g/mol
LogP1.97
Rot. Bonds3

About 2-[4-(3-bromo-4-methylphenyl)triazol-1-yl]ethanamine

2-[4-(3-bromo-4-methylphenyl)triazol-1-yl]ethanamine (PubChem CID 105411955) has the molecular formula C11H13BrN4 and a molecular weight of 281.16 g/mol. Its IUPAC name is 2-[4-(3-bromo-4-methylphenyl)triazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(3-bromo-4-methylphenyl)triazol-1-yl]ethanamine
PubChem CID105411955
Molecular FormulaC11H13BrN4
Molecular Weight281.16 g/mol
Exact Mass280.03
IUPAC Name2-[4-(3-bromo-4-methylphenyl)triazol-1-yl]ethanamine
SMILESCc1ccc(-c2cn(CCN)nn2)cc1Br
InChIInChI=1S/C11H13BrN4/c1-8-2-3-9(6-10(8)12)11-7-16(5-4-13)15-14-11/h2-3,6-7H,4-5,13H2,1H3
InChIKeyUHRPZEQPPYMJNK-UHFFFAOYSA-N
XLogP1.97
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-bromo-5-chlorothiophen-2-yl)triazol-1-yl]ethanamine
CID 102845927
4-(3-bromo-4-fluorophenyl)-1-[[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl]triazole
CID 167844309
[1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 107916389
3-[1-(4-aminobutyl)triazol-4-yl]aniline
CID 90433916
1-[1-(2-aminoethyl)triazol-4-yl]-2-(2,5-dimethylphenyl)ethanone
CID 116583240
3-[1-(2-(18F)fluoroethyl)triazol-4-yl](18F)aniline
CID 177458365
3-(4-phenyltriazol-1-yl)propan-1-amine;hydrochloride
CID 86262386
N-methyl-2-[4-[3-(2-methylphenyl)phenyl]triazol-1-yl]ethanamine
CID 72915566
2-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 81488182
2-[4-(2-ethylpyrazol-3-yl)triazol-1-yl]ethanamine
CID 114558319
5-[1-(2-aminoethyl)triazol-4-yl]-2-methyl-1,2,4-triazol-3-amine
CID 104605679
2-[4-(3,4-dimethylphenyl)-2-methylimidazol-1-yl]ethanamine
CID 82288563

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-4-methylphenyl)triazol-1-yl]ethanamine?
The IUPAC name of 2-[4-(3-bromo-4-methylphenyl)triazol-1-yl]ethanamine (CID 105411955) is 2-[4-(3-bromo-4-methylphenyl)triazol-1-yl]ethanamine.
What is the SMILES notation for 2-[4-(3-bromo-4-methylphenyl)triazol-1-yl]ethanamine?
The canonical SMILES for 2-[4-(3-bromo-4-methylphenyl)triazol-1-yl]ethanamine is Cc1ccc(-c2cn(CCN)nn2)cc1Br.
What is the InChIKey of 2-[4-(3-bromo-4-methylphenyl)triazol-1-yl]ethanamine?
The InChIKey is UHRPZEQPPYMJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4/c1-8-2-3-9(6-10(8)12)11-7-16(5-4-13)15-14-11/h2-3,6-7H,4-5,13H2,1H3.
What are the key properties of 2-[4-(3-bromo-4-methylphenyl)triazol-1-yl]ethanamine?
2-[4-(3-bromo-4-methylphenyl)triazol-1-yl]ethanamine has a molecular weight of 281.16 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-4-methylphenyl)triazol-1-yl]ethanamine is sourced from PubChem (CID 105411955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).