3-bromo-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]benzamide

C23H17BrCl2N4O2 — CID 46123836

IUPAC3-bromo-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]benzamide
SMILESCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)c3cccc(Br)c3)cc2)n1
InChIInChI=1S/C23H17BrCl2N4O2/c1-2-32-23-28-21(14-6-11-19(25)20(26)13-14)30(29-23)18-9-7-17(8-10-18)27-22(31)15-4-3-5-16(24)12-15/h3-13H,2H2,1H3,(H,27,31)
InChIKeyWAYMJGCFTAYMOE-UHFFFAOYSA-N
MW532.23 g/mol
LogP6.65
Rot. Bonds6

About 3-bromo-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]benzamide

3-bromo-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]benzamide (PubChem CID 46123836) has the molecular formula C23H17BrCl2N4O2 and a molecular weight of 532.23 g/mol. Its IUPAC name is 3-bromo-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]benzamide
PubChem CID46123836
Molecular FormulaC23H17BrCl2N4O2
Molecular Weight532.23 g/mol
Exact Mass529.99
IUPAC Name3-bromo-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]benzamide
SMILESCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)c3cccc(Br)c3)cc2)n1
InChIInChI=1S/C23H17BrCl2N4O2/c1-2-32-23-28-21(14-6-11-19(25)20(26)13-14)30(29-23)18-9-7-17(8-10-18)27-22(31)15-4-3-5-16(24)12-15/h3-13H,2H2,1H3,(H,27,31)
InChIKeyWAYMJGCFTAYMOE-UHFFFAOYSA-N
XLogP6.65
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.23
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-3,4-dichlorobenzamide
CID 1029360
4-bromo-N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42777385
4-bromo-N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 1027010
3-bromo-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778629
3,4-dichloro-N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 3403706
trans-(1R,2R)-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 93113700
3-bromo-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]benzamide
CID 35760792
N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide
CID 42809983
N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-2-sulfanylideneacetamide
CID 146249428
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide
CID 1029256
N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-nitrobenzamide
CID 1027015
N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethylpropanamide
CID 3404316

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]benzamide?
The IUPAC name of 3-bromo-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]benzamide (CID 46123836) is 3-bromo-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]benzamide is CCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)c3cccc(Br)c3)cc2)n1.
What is the InChIKey of 3-bromo-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]benzamide?
The InChIKey is WAYMJGCFTAYMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrCl2N4O2/c1-2-32-23-28-21(14-6-11-19(25)20(26)13-14)30(29-23)18-9-7-17(8-10-18)27-22(31)15-4-3-5-16(24)12-15/h3-13H,2H2,1H3,(H,27,31).
What are the key properties of 3-bromo-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]benzamide?
3-bromo-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]benzamide has a molecular weight of 532.23 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 46123836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).