3-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-(2-ethoxyethyl)-1H-1,2,4-triazole

C15H20BrN3O3 — CID 139017197

IUPAC3-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-(2-ethoxyethyl)-1H-1,2,4-triazole
SMILESCCOCCc1nc(-c2cc(Br)c(OCC)c(OC)c2)n[nH]1
InChIInChI=1S/C15H20BrN3O3/c1-4-21-7-6-13-17-15(19-18-13)10-8-11(16)14(22-5-2)12(9-10)20-3/h8-9H,4-7H2,1-3H3,(H,17,18,19)
InChIKeyWAZIUIMHLBPNCG-UHFFFAOYSA-N
MW370.25 g/mol
LogP3.22
Rot. Bonds8

About 3-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-(2-ethoxyethyl)-1H-1,2,4-triazole

3-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-(2-ethoxyethyl)-1H-1,2,4-triazole (PubChem CID 139017197) has the molecular formula C15H20BrN3O3 and a molecular weight of 370.25 g/mol. Its IUPAC name is 3-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-(2-ethoxyethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-(2-ethoxyethyl)-1H-1,2,4-triazole
PubChem CID139017197
Molecular FormulaC15H20BrN3O3
Molecular Weight370.25 g/mol
Exact Mass369.07
IUPAC Name3-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-(2-ethoxyethyl)-1H-1,2,4-triazole
SMILESCCOCCc1nc(-c2cc(Br)c(OCC)c(OC)c2)n[nH]1
InChIInChI=1S/C15H20BrN3O3/c1-4-21-7-6-13-17-15(19-18-13)10-8-11(16)14(22-5-2)12(9-10)20-3/h8-9H,4-7H2,1-3H3,(H,17,18,19)
InChIKeyWAZIUIMHLBPNCG-UHFFFAOYSA-N
XLogP3.22
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 66486746
1-bromo-5-(bromomethyl)-2-(2-ethoxyethoxy)-3-methoxybenzene
CID 43622794
3-bromo-4-ethoxy-5-methoxy-N,N-dimethylbenzamide
CID 78784050
2-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-methyl-4,5-dihydroimidazole
CID 110537973
5-(2-ethoxyethyl)-3-thiophen-2-yl-1H-1,2,4-triazole
CID 62735263
2-[2-(3-bromo-4-ethoxy-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 7745185
2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine
CID 65180503
1-bromo-5-(chloromethyl)-2-(3-ethoxypropoxy)-3-methoxybenzene
CID 65175709
2-[3-(4-ethoxy-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 96663706
(R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288001
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8848070
5-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-tetrazole
CID 132591898

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-(2-ethoxyethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-(2-ethoxyethyl)-1H-1,2,4-triazole (CID 139017197) is 3-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-(2-ethoxyethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-(2-ethoxyethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-(2-ethoxyethyl)-1H-1,2,4-triazole is CCOCCc1nc(-c2cc(Br)c(OCC)c(OC)c2)n[nH]1.
What is the InChIKey of 3-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-(2-ethoxyethyl)-1H-1,2,4-triazole?
The InChIKey is WAZIUIMHLBPNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O3/c1-4-21-7-6-13-17-15(19-18-13)10-8-11(16)14(22-5-2)12(9-10)20-3/h8-9H,4-7H2,1-3H3,(H,17,18,19).
What are the key properties of 3-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-(2-ethoxyethyl)-1H-1,2,4-triazole?
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-(2-ethoxyethyl)-1H-1,2,4-triazole has a molecular weight of 370.25 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-(2-ethoxyethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 139017197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).