2-[4-(3-bromo-4-methoxyphenyl)triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide

C19H18BrFN4O3 — CID 166287260

IUPAC2-[4-(3-bromo-4-methoxyphenyl)triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide
SMILESCOc1ccc(-c2cn(CC(=O)NCCOc3cccc(F)c3)nn2)cc1Br
InChIInChI=1S/C19H18BrFN4O3/c1-27-18-6-5-13(9-16(18)20)17-11-25(24-23-17)12-19(26)22-7-8-28-15-4-2-3-14(21)10-15/h2-6,9-11H,7-8,12H2,1H3,(H,22,26)
InChIKeyIHKWLPYJWPQKBE-UHFFFAOYSA-N
MW449.28 g/mol
LogP3.05
Rot. Bonds8

About 2-[4-(3-bromo-4-methoxyphenyl)triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide

2-[4-(3-bromo-4-methoxyphenyl)triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide (PubChem CID 166287260) has the molecular formula C19H18BrFN4O3 and a molecular weight of 449.28 g/mol. Its IUPAC name is 2-[4-(3-bromo-4-methoxyphenyl)triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(3-bromo-4-methoxyphenyl)triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide
PubChem CID166287260
Molecular FormulaC19H18BrFN4O3
Molecular Weight449.28 g/mol
Exact Mass448.05
IUPAC Name2-[4-(3-bromo-4-methoxyphenyl)triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide
SMILESCOc1ccc(-c2cn(CC(=O)NCCOc3cccc(F)c3)nn2)cc1Br
InChIInChI=1S/C19H18BrFN4O3/c1-27-18-6-5-13(9-16(18)20)17-11-25(24-23-17)12-19(26)22-7-8-28-15-4-2-3-14(21)10-15/h2-6,9-11H,7-8,12H2,1H3,(H,22,26)
InChIKeyIHKWLPYJWPQKBE-UHFFFAOYSA-N
XLogP3.05
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,5-difluorophenyl)triazol-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
CID 166287273
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)triazol-1-yl]acetamide
CID 166272884
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-phenyltriazol-1-yl)acetamide
CID 166220873
2-[5-(3-fluorophenyl)tetrazol-2-yl]-N-(2-phenoxyethyl)acetamide
CID 8586996
methyl N-[2-(3-fluorophenoxy)ethyl]carbamate
CID 110477679
2-[4-[(3-fluorophenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)acetamide
CID 100831239
2-(3-fluorophenoxy)-N-(3-methoxypropyl)acetamide
CID 60626010
4-[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]benzenesulfonyl fluoride
CID 166411680
N-[2-(3-fluorophenoxy)ethyl]-3,5-dimethoxybenzamide
CID 113099242
2-(2-bromo-4-methylphenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 9372061
2-[4-(4-methoxyphenyl)triazol-1-yl]-N-methylacetamide
CID 155020377
N-(3,4-dimethoxyphenyl)-2-(3-fluorophenoxy)acetamide
CID 2711600

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-4-methoxyphenyl)triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide?
The IUPAC name of 2-[4-(3-bromo-4-methoxyphenyl)triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide (CID 166287260) is 2-[4-(3-bromo-4-methoxyphenyl)triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[4-(3-bromo-4-methoxyphenyl)triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide?
The canonical SMILES for 2-[4-(3-bromo-4-methoxyphenyl)triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide is COc1ccc(-c2cn(CC(=O)NCCOc3cccc(F)c3)nn2)cc1Br.
What is the InChIKey of 2-[4-(3-bromo-4-methoxyphenyl)triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide?
The InChIKey is IHKWLPYJWPQKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN4O3/c1-27-18-6-5-13(9-16(18)20)17-11-25(24-23-17)12-19(26)22-7-8-28-15-4-2-3-14(21)10-15/h2-6,9-11H,7-8,12H2,1H3,(H,22,26).
What are the key properties of 2-[4-(3-bromo-4-methoxyphenyl)triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide?
2-[4-(3-bromo-4-methoxyphenyl)triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide has a molecular weight of 449.28 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-4-methoxyphenyl)triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide is sourced from PubChem (CID 166287260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).