1-(5-bromo-3-methyltriazol-4-yl)-N-ethylbut-3-en-1-amine

C9H15BrN4 — CID 106462953

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-N-ethylbut-3-en-1-amine
SMILESC=CCC(NCC)c1c(Br)nnn1C
InChIInChI=1S/C9H15BrN4/c1-4-6-7(11-5-2)8-9(10)12-13-14(8)3/h4,7,11H,1,5-6H2,2-3H3
InChIKeyLFWQOKAHXSPXPU-UHFFFAOYSA-N
MW259.15 g/mol
LogP1.80
Rot. Bonds5

About 1-(5-bromo-3-methyltriazol-4-yl)-N-ethylbut-3-en-1-amine

1-(5-bromo-3-methyltriazol-4-yl)-N-ethylbut-3-en-1-amine (PubChem CID 106462953) has the molecular formula C9H15BrN4 and a molecular weight of 259.15 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-N-ethylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-N-ethylbut-3-en-1-amine
PubChem CID106462953
Molecular FormulaC9H15BrN4
Molecular Weight259.15 g/mol
Exact Mass258.05
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-N-ethylbut-3-en-1-amine
SMILESC=CCC(NCC)c1c(Br)nnn1C
InChIInChI=1S/C9H15BrN4/c1-4-6-7(11-5-2)8-9(10)12-13-14(8)3/h4,7,11H,1,5-6H2,2-3H3
InChIKeyLFWQOKAHXSPXPU-UHFFFAOYSA-N
XLogP1.80
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-3-methyltriazol-4-yl)-N-ethylpropan-1-amine
CID 106462146
1-(5-bromo-3-methyltriazol-4-yl)-N-ethyl-3,3-dimethylbutan-1-amine
CID 106462385
1-(5-bromo-3-methyltriazol-4-yl)-N-ethyl-2-propan-2-yloxyethanamine
CID 106465026
1-(5-bromo-3-methyltriazol-4-yl)-2-(2-bromophenyl)sulfanyl-N-ethylethanamine
CID 106462592
1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanyl-N-methylethanamine
CID 106462442
N-[(5-bromo-3-methyltriazol-4-yl)-phenylmethyl]ethanamine
CID 106462129
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-methoxyethyl]propan-1-amine
CID 106462218
1-(5-bromo-3-methyltriazol-4-yl)-N-methyl-2-methylsulfanylethanamine
CID 106462299
1-(5-bromo-3-methyltriazol-4-yl)-2-cyclopropyl-N-ethylpropan-1-amine
CID 106464880
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-yloxyethyl]propan-1-amine
CID 106464746
N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-difluorophenyl)methyl]ethanamine
CID 106462224
1-(5-bromo-3-methyltriazol-4-yl)-3-methoxy-N-propylpropan-1-amine
CID 106462207

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-N-ethylbut-3-en-1-amine?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-N-ethylbut-3-en-1-amine (CID 106462953) is 1-(5-bromo-3-methyltriazol-4-yl)-N-ethylbut-3-en-1-amine.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-N-ethylbut-3-en-1-amine?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-N-ethylbut-3-en-1-amine is C=CCC(NCC)c1c(Br)nnn1C.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-N-ethylbut-3-en-1-amine?
The InChIKey is LFWQOKAHXSPXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4/c1-4-6-7(11-5-2)8-9(10)12-13-14(8)3/h4,7,11H,1,5-6H2,2-3H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-N-ethylbut-3-en-1-amine?
1-(5-bromo-3-methyltriazol-4-yl)-N-ethylbut-3-en-1-amine has a molecular weight of 259.15 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-N-ethylbut-3-en-1-amine is sourced from PubChem (CID 106462953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).