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

C23H18BrFN4O2 — CID 42777385

IUPAC4-bromo-N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
SMILESCCOc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)c3ccc(Br)cc3)cc2)n1
InChIInChI=1S/C23H18BrFN4O2/c1-2-31-23-27-21(16-4-3-5-18(25)14-16)29(28-23)20-12-10-19(11-13-20)26-22(30)15-6-8-17(24)9-7-15/h3-14H,2H2,1H3,(H,26,30)
InChIKeyABXGFOFTEUUZFX-UHFFFAOYSA-N
MW481.33 g/mol
LogP5.49
Rot. Bonds6

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

4-bromo-N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]benzamide (PubChem CID 42777385) has the molecular formula C23H18BrFN4O2 and a molecular weight of 481.33 g/mol. Its IUPAC name is 4-bromo-N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
PubChem CID42777385
Molecular FormulaC23H18BrFN4O2
Molecular Weight481.33 g/mol
Exact Mass480.06
IUPAC Name4-bromo-N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
SMILESCCOc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)c3ccc(Br)cc3)cc2)n1
InChIInChI=1S/C23H18BrFN4O2/c1-2-31-23-27-21(16-4-3-5-18(25)14-16)29(28-23)20-12-10-19(11-13-20)26-22(30)15-6-8-17(24)9-7-15/h3-14H,2H2,1H3,(H,26,30)
InChIKeyABXGFOFTEUUZFX-UHFFFAOYSA-N
XLogP5.49
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.33
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[3-(2-ethoxyethoxy)-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 3568210
4-bromo-N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 1027010
N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide
CID 42809983
N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide
CID 42777391
3-bromo-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 46123836
N-[4-[5-(3-fluorophenyl)-3-[(4-fluorophenyl)methoxy]-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 46134245
4-chloro-N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665161
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 1029250
N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42809982
N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 42775826
(2S)-1-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 93177065
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 1029375

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]benzamide?
The IUPAC name of 4-bromo-N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]benzamide (CID 42777385) is 4-bromo-N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]benzamide is CCOc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)c3ccc(Br)cc3)cc2)n1.
What is the InChIKey of 4-bromo-N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]benzamide?
The InChIKey is ABXGFOFTEUUZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrFN4O2/c1-2-31-23-27-21(16-4-3-5-18(25)14-16)29(28-23)20-12-10-19(11-13-20)26-22(30)15-6-8-17(24)9-7-15/h3-14H,2H2,1H3,(H,26,30).
What are the key properties of 4-bromo-N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]benzamide?
4-bromo-N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]benzamide has a molecular weight of 481.33 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 42777385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).