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

C24H21BrN4O2 — CID 1027010

IUPAC4-bromo-N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
SMILESCCOc1nc(-c2ccc(C)cc2)n(-c2ccc(NC(=O)c3ccc(Br)cc3)cc2)n1
InChIInChI=1S/C24H21BrN4O2/c1-3-31-24-27-22(17-6-4-16(2)5-7-17)29(28-24)21-14-12-20(13-15-21)26-23(30)18-8-10-19(25)11-9-18/h4-15H,3H2,1-2H3,(H,26,30)
InChIKeyZLNKPZBIFJBFQX-UHFFFAOYSA-N
MW477.36 g/mol
LogP5.66
Rot. Bonds6

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

4-bromo-N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide (PubChem CID 1027010) has the molecular formula C24H21BrN4O2 and a molecular weight of 477.36 g/mol. Its IUPAC name is 4-bromo-N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
PubChem CID1027010
Molecular FormulaC24H21BrN4O2
Molecular Weight477.36 g/mol
Exact Mass476.08
IUPAC Name4-bromo-N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
SMILESCCOc1nc(-c2ccc(C)cc2)n(-c2ccc(NC(=O)c3ccc(Br)cc3)cc2)n1
InChIInChI=1S/C24H21BrN4O2/c1-3-31-24-27-22(17-6-4-16(2)5-7-17)29(28-24)21-14-12-20(13-15-21)26-23(30)18-8-10-19(25)11-9-18/h4-15H,3H2,1-2H3,(H,26,30)
InChIKeyZLNKPZBIFJBFQX-UHFFFAOYSA-N
XLogP5.66
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.36
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide
CID 42809983
4-bromo-N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42777385
4-chloro-N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665149
N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42809982
N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-nitrobenzamide
CID 1027015
3-bromo-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 46123836
N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
CID 1026988
3,4-dichloro-N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 3403706
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 1029250
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 1029375
N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 42775826
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-3,4-dichlorobenzamide
CID 1029360

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide?
The IUPAC name of 4-bromo-N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide (CID 1027010) is 4-bromo-N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide is CCOc1nc(-c2ccc(C)cc2)n(-c2ccc(NC(=O)c3ccc(Br)cc3)cc2)n1.
What is the InChIKey of 4-bromo-N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide?
The InChIKey is ZLNKPZBIFJBFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O2/c1-3-31-24-27-22(17-6-4-16(2)5-7-17)29(28-24)21-14-12-20(13-15-21)26-23(30)18-8-10-19(25)11-9-18/h4-15H,3H2,1-2H3,(H,26,30).
What are the key properties of 4-bromo-N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide?
4-bromo-N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide has a molecular weight of 477.36 g/mol, XLogP of 5.66, 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-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 1027010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).