5-bromo-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-benzofuran-2-carboxamide

C18H13BrN4O3 — CID 75398873

IUPAC5-bromo-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-benzofuran-2-carboxamide
SMILESCn1cnn(-c2ccc(NC(=O)c3cc4cc(Br)ccc4o3)cc2)c1=O
InChIInChI=1S/C18H13BrN4O3/c1-22-10-20-23(18(22)25)14-5-3-13(4-6-14)21-17(24)16-9-11-8-12(19)2-7-15(11)26-16/h2-10H,1H3,(H,21,24)
InChIKeyUJQDYSKKKJPNFT-UHFFFAOYSA-N
MW413.23 g/mol
LogP3.33
Rot. Bonds3

About 5-bromo-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-benzofuran-2-carboxamide

5-bromo-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 75398873) has the molecular formula C18H13BrN4O3 and a molecular weight of 413.23 g/mol. Its IUPAC name is 5-bromo-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-benzofuran-2-carboxamide
PubChem CID75398873
Molecular FormulaC18H13BrN4O3
Molecular Weight413.23 g/mol
Exact Mass412.02
IUPAC Name5-bromo-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-benzofuran-2-carboxamide
SMILESCn1cnn(-c2ccc(NC(=O)c3cc4cc(Br)ccc4o3)cc2)c1=O
InChIInChI=1S/C18H13BrN4O3/c1-22-10-20-23(18(22)25)14-5-3-13(4-6-14)21-17(24)16-9-11-8-12(19)2-7-15(11)26-16/h2-10H,1H3,(H,21,24)
InChIKeyUJQDYSKKKJPNFT-UHFFFAOYSA-N
XLogP3.33
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.23
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-bromo-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 2986420
5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]-1-benzofuran-2-carboxamide
CID 17014859
5-bromo-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 19225383
5-bromo-N-(4-pentoxyphenyl)-1-benzofuran-2-carboxamide
CID 19225305
2-methylpropyl 4-[(5-bromo-1-benzofuran-2-carbonyl)amino]benzoate
CID 19225315
5-bromo-N-(1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide
CID 19225426
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
5-bromo-N-(2,6-diethylphenyl)-1-benzofuran-2-carboxamide
CID 19225293
5-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-benzofuran-2-carboxamide
CID 78866131
5-bromo-N-(2,5-dimethylpyrrol-1-yl)-1-benzofuran-2-carboxamide
CID 43822479
5-bromo-N-(2,4-dimethylphenyl)-1-benzofuran-2-carboxamide
CID 19225280
5-bromo-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 19229440

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-benzofuran-2-carboxamide (CID 75398873) is 5-bromo-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-benzofuran-2-carboxamide is Cn1cnn(-c2ccc(NC(=O)c3cc4cc(Br)ccc4o3)cc2)c1=O.
What is the InChIKey of 5-bromo-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is UJQDYSKKKJPNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O3/c1-22-10-20-23(18(22)25)14-5-3-13(4-6-14)21-17(24)16-9-11-8-12(19)2-7-15(11)26-16/h2-10H,1H3,(H,21,24).
What are the key properties of 5-bromo-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-benzofuran-2-carboxamide?
5-bromo-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 413.23 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 75398873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).