1-[1-[(2-bromophenyl)methyl]triazol-4-yl]butan-1-amine

C13H17BrN4 — CID 114161233

IUPAC1-[1-[(2-bromophenyl)methyl]triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(Cc2ccccc2Br)nn1
InChIInChI=1S/C13H17BrN4/c1-2-5-12(15)13-9-18(17-16-13)8-10-6-3-4-7-11(10)14/h3-4,6-7,9,12H,2,5,8,15H2,1H3
InChIKeyHGEZPZOHUVLJBH-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.89
Rot. Bonds5

About 1-[1-[(2-bromophenyl)methyl]triazol-4-yl]butan-1-amine

1-[1-[(2-bromophenyl)methyl]triazol-4-yl]butan-1-amine (PubChem CID 114161233) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is 1-[1-[(2-bromophenyl)methyl]triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-[(2-bromophenyl)methyl]triazol-4-yl]butan-1-amine
PubChem CID114161233
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name1-[1-[(2-bromophenyl)methyl]triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(Cc2ccccc2Br)nn1
InChIInChI=1S/C13H17BrN4/c1-2-5-12(15)13-9-18(17-16-13)8-10-6-3-4-7-11(10)14/h3-4,6-7,9,12H,2,5,8,15H2,1H3
InChIKeyHGEZPZOHUVLJBH-UHFFFAOYSA-N
XLogP2.89
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2-bromophenyl)methyl]triazol-4-yl]propan-1-amine
CID 114161090
1-[1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106229222
1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106228788
1-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106229491
1-[1-[(5-ethylthiophen-2-yl)methyl]triazol-4-yl]butan-1-amine
CID 114161205
1-[1-(2-phenylethyl)triazol-4-yl]butan-1-amine
CID 106228757
1-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]butan-1-amine
CID 106229058
1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]butan-1-amine
CID 106228693
bis([1-[(2-bromophenyl)methyl]triazol-4-yl]methanamine);trihydrochloride
CID 163346129
1-(1-pentyltriazol-4-yl)butan-1-amine
CID 106228799
1-[1-[(2-bromophenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 55110447
1-[1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]butan-1-amine
CID 106229354

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-bromophenyl)methyl]triazol-4-yl]butan-1-amine?
The IUPAC name of 1-[1-[(2-bromophenyl)methyl]triazol-4-yl]butan-1-amine (CID 114161233) is 1-[1-[(2-bromophenyl)methyl]triazol-4-yl]butan-1-amine.
What is the SMILES notation for 1-[1-[(2-bromophenyl)methyl]triazol-4-yl]butan-1-amine?
The canonical SMILES for 1-[1-[(2-bromophenyl)methyl]triazol-4-yl]butan-1-amine is CCCC(N)c1cn(Cc2ccccc2Br)nn1.
What is the InChIKey of 1-[1-[(2-bromophenyl)methyl]triazol-4-yl]butan-1-amine?
The InChIKey is HGEZPZOHUVLJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-2-5-12(15)13-9-18(17-16-13)8-10-6-3-4-7-11(10)14/h3-4,6-7,9,12H,2,5,8,15H2,1H3.
What are the key properties of 1-[1-[(2-bromophenyl)methyl]triazol-4-yl]butan-1-amine?
1-[1-[(2-bromophenyl)methyl]triazol-4-yl]butan-1-amine has a molecular weight of 309.21 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-bromophenyl)methyl]triazol-4-yl]butan-1-amine is sourced from PubChem (CID 114161233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).