1-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]ethanamine

C12H15BrN4 — CID 107577951

IUPAC1-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]ethanamine
SMILESCc1cc(-n2cc(C(C)N)nn2)cc(C)c1Br
InChIInChI=1S/C12H15BrN4/c1-7-4-10(5-8(2)12(7)13)17-6-11(9(3)14)15-16-17/h4-6,9H,14H2,1-3H3
InChIKeyAHQILJLIUJMIQT-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.67
Rot. Bonds2

About 1-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]ethanamine

1-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]ethanamine (PubChem CID 107577951) has the molecular formula C12H15BrN4 and a molecular weight of 295.18 g/mol. Its IUPAC name is 1-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]ethanamine
PubChem CID107577951
Molecular FormulaC12H15BrN4
Molecular Weight295.18 g/mol
Exact Mass294.05
IUPAC Name1-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]ethanamine
SMILESCc1cc(-n2cc(C(C)N)nn2)cc(C)c1Br
InChIInChI=1S/C12H15BrN4/c1-7-4-10(5-8(2)12(7)13)17-6-11(9(3)14)15-16-17/h4-6,9H,14H2,1-3H3
InChIKeyAHQILJLIUJMIQT-UHFFFAOYSA-N
XLogP2.67
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]ethanamine
CID 114419369
1-[1-(2,3-dimethylphenyl)triazol-4-yl]ethanamine
CID 114419243
1-(4-bromo-3,5-dimethylphenyl)-4-(2-chloroethyl)triazole
CID 107579140
1-[1-(1-benzothiophen-5-yl)triazol-4-yl]ethanamine
CID 114419361
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]ethanamine
CID 114419292
1-(4-bromo-3,5-dimethylphenyl)-4-methylpyrazol-3-amine
CID 107581343
N-[[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107580475
1-[1-(2,3-dichlorophenyl)triazol-4-yl]ethanamine
CID 114419272
1-[1-(2,5-difluorophenyl)triazol-4-yl]ethanamine
CID 114419303
4-(1-bromoethyl)-1-(3,4,5-trifluorophenyl)triazole
CID 81449682
4-(1-bromoethyl)-1-(3-methylphenyl)triazole
CID 81445146
5-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]pentanoic acid
CID 107575510

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]ethanamine?
The IUPAC name of 1-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]ethanamine (CID 107577951) is 1-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]ethanamine is Cc1cc(-n2cc(C(C)N)nn2)cc(C)c1Br.
What is the InChIKey of 1-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]ethanamine?
The InChIKey is AHQILJLIUJMIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4/c1-7-4-10(5-8(2)12(7)13)17-6-11(9(3)14)15-16-17/h4-6,9H,14H2,1-3H3.
What are the key properties of 1-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]ethanamine?
1-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]ethanamine has a molecular weight of 295.18 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]ethanamine is sourced from PubChem (CID 107577951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).