2-(2-bromo-4,5-diethoxyphenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide

C21H23BrN4O3 — CID 55907363

IUPAC2-(2-bromo-4,5-diethoxyphenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
SMILESCCOc1cc(Br)c(CC(=O)Nc2ccccc2Cn2cncn2)cc1OCC
InChIInChI=1S/C21H23BrN4O3/c1-3-28-19-9-16(17(22)11-20(19)29-4-2)10-21(27)25-18-8-6-5-7-15(18)12-26-14-23-13-24-26/h5-9,11,13-14H,3-4,10,12H2,1-2H3,(H,25,27)
InChIKeyWUTNBHKZLOUUPR-UHFFFAOYSA-N
MW459.34 g/mol
LogP4.07
Rot. Bonds9

About 2-(2-bromo-4,5-diethoxyphenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide

2-(2-bromo-4,5-diethoxyphenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide (PubChem CID 55907363) has the molecular formula C21H23BrN4O3 and a molecular weight of 459.34 g/mol. Its IUPAC name is 2-(2-bromo-4,5-diethoxyphenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4,5-diethoxyphenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
PubChem CID55907363
Molecular FormulaC21H23BrN4O3
Molecular Weight459.34 g/mol
Exact Mass458.10
IUPAC Name2-(2-bromo-4,5-diethoxyphenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
SMILESCCOc1cc(Br)c(CC(=O)Nc2ccccc2Cn2cncn2)cc1OCC
InChIInChI=1S/C21H23BrN4O3/c1-3-28-19-9-16(17(22)11-20(19)29-4-2)10-21(27)25-18-8-6-5-7-15(18)12-26-14-23-13-24-26/h5-9,11,13-14H,3-4,10,12H2,1-2H3,(H,25,27)
InChIKeyWUTNBHKZLOUUPR-UHFFFAOYSA-N
XLogP4.07
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromophenoxy)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 55907752
N-(3-acetamido-2-methylphenyl)-2-(2-bromo-4,5-diethoxyphenyl)acetamide
CID 24673330
2-(2-bromo-4,5-diethoxyphenyl)-N-quinolin-8-ylacetamide
CID 27676108
2-(4-iodophenoxy)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 55908267
2-(2-bromo-4,5-diethoxyphenyl)-N-(1-phenylpyrazol-3-yl)acetamide
CID 55537078
2-(2-bromo-4,5-diethoxyphenyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 16575362
3-(2-fluorophenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 87031833
N-(4-acetamidophenyl)-2-(2-bromo-4,5-diethoxyphenyl)acetamide
CID 27648826
(2S)-2-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]hexanamide
CID 124846633
2-(2-bromo-4,5-diethoxyphenyl)-N-(3-methylphenyl)acetamide
CID 9039211
2-(3-chlorophenoxy)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 51121821
2-(2-bromo-4,5-diethoxyphenyl)-N-(2-chloro-4-methylphenyl)acetamide
CID 31013760

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-diethoxyphenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-(2-bromo-4,5-diethoxyphenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide (CID 55907363) is 2-(2-bromo-4,5-diethoxyphenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-(2-bromo-4,5-diethoxyphenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-(2-bromo-4,5-diethoxyphenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide is CCOc1cc(Br)c(CC(=O)Nc2ccccc2Cn2cncn2)cc1OCC.
What is the InChIKey of 2-(2-bromo-4,5-diethoxyphenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?
The InChIKey is WUTNBHKZLOUUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O3/c1-3-28-19-9-16(17(22)11-20(19)29-4-2)10-21(27)25-18-8-6-5-7-15(18)12-26-14-23-13-24-26/h5-9,11,13-14H,3-4,10,12H2,1-2H3,(H,25,27).
What are the key properties of 2-(2-bromo-4,5-diethoxyphenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?
2-(2-bromo-4,5-diethoxyphenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide has a molecular weight of 459.34 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-diethoxyphenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 55907363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).