2-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]-N-methoxyethenamine

C13H15BrN4O2 — CID 57254074

IUPAC2-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]-N-methoxyethenamine
SMILESCONC=COC(Cn1cncn1)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrN4O2/c1-19-17-6-7-20-13(8-18-10-15-9-16-18)11-2-4-12(14)5-3-11/h2-7,9-10,13,17H,8H2,1H3
InChIKeyNVFXGIBYNUDMQH-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.42
Rot. Bonds7

About 2-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]-N-methoxyethenamine

2-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]-N-methoxyethenamine (PubChem CID 57254074) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]-N-methoxyethenamine.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]-N-methoxyethenamine
PubChem CID57254074
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name2-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]-N-methoxyethenamine
SMILESCONC=COC(Cn1cncn1)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrN4O2/c1-19-17-6-7-20-13(8-18-10-15-9-16-18)11-2-4-12(14)5-3-11/h2-7,9-10,13,17H,8H2,1H3
InChIKeyNVFXGIBYNUDMQH-UHFFFAOYSA-N
XLogP2.42
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 115051728
[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 5-bromo-2-fluorobenzoate
CID 78903841
4-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline
CID 62562427
1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
CID 66854163
(2R,3S)-3-(4-methoxyphenyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine
CID 97230919
1-[(2S)-2-methylbutyl]-1,2,4-triazole
CID 89197135
1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethanone
CID 603161
[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] 2-phenylacetate;hydrochloride
CID 134693458
N-(5-bromo-2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 47317633
1-[2-(4-chlorophenyl)-3-methylpent-4-enyl]-1,2,4-triazole
CID 175710478
1-[2-(4-phenoxyphenyl)hexyl]-1,2,4-triazole
CID 19775636
2-phenyl-3-(1,2,4-triazol-1-yl)propanoic acid
CID 63073894

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]-N-methoxyethenamine?
The IUPAC name of 2-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]-N-methoxyethenamine (CID 57254074) is 2-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]-N-methoxyethenamine.
What is the SMILES notation for 2-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]-N-methoxyethenamine?
The canonical SMILES for 2-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]-N-methoxyethenamine is CONC=COC(Cn1cncn1)c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]-N-methoxyethenamine?
The InChIKey is NVFXGIBYNUDMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-19-17-6-7-20-13(8-18-10-15-9-16-18)11-2-4-12(14)5-3-11/h2-7,9-10,13,17H,8H2,1H3.
What are the key properties of 2-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]-N-methoxyethenamine?
2-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]-N-methoxyethenamine has a molecular weight of 339.19 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]-N-methoxyethenamine is sourced from PubChem (CID 57254074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).