5-benzyl-N-(2-oxo-3,4,5,6-tetrahydro-1H-indeno[1,2-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide

C23H21N5O2 — CID 159590976

IUPAC5-benzyl-N-(2-oxo-3,4,5,6-tetrahydro-1H-indeno[1,2-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(NC1CCC2=C(NC1=O)c1ccccc1C2)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C23H21N5O2/c29-22-18(11-10-16-13-15-8-4-5-9-17(15)20(16)26-22)24-23(30)21-25-19(27-28-21)12-14-6-2-1-3-7-14/h1-9,18H,10-13H2,(H,24,30)(H,26,29)(H,25,27,28)
InChIKeyYTUYGCSUWWYKJX-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.37
Rot. Bonds4

About 5-benzyl-N-(2-oxo-3,4,5,6-tetrahydro-1H-indeno[1,2-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-(2-oxo-3,4,5,6-tetrahydro-1H-indeno[1,2-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 159590976) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 5-benzyl-N-(2-oxo-3,4,5,6-tetrahydro-1H-indeno[1,2-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-(2-oxo-3,4,5,6-tetrahydro-1H-indeno[1,2-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID159590976
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name5-benzyl-N-(2-oxo-3,4,5,6-tetrahydro-1H-indeno[1,2-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(NC1CCC2=C(NC1=O)c1ccccc1C2)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C23H21N5O2/c29-22-18(11-10-16-13-15-8-4-5-9-17(15)20(16)26-22)24-23(30)21-25-19(27-28-21)12-14-6-2-1-3-7-14/h1-9,18H,10-13H2,(H,24,30)(H,26,29)(H,25,27,28)
InChIKeyYTUYGCSUWWYKJX-UHFFFAOYSA-N
XLogP2.37
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-benzyl-N-(2-oxo-3,4,5,6-tetrahydro-1H-indeno[1,2-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

5-benzyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 90345429
5-benzyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 90345427
5-benzyl-N-(6,8-dimethyl-2-oxo-1,3,4,5-tetrahydrothieno[3,4-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 129290419
6-amino-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one;5-benzyl-N-(5-oxo-4,6,7,8-tetrahydrothieno[3,2-b]azepin-6-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;dihydrochloride
CID 157258296
5-benzyl-N-[7-(1-methylpyrazol-3-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 118557055
5-benzyl-N-[(6R)-2,4-dimethyl-5-oxo-3,6,7,8-tetrahydro-1H-pyrazolo[4,3-b]azepin-6-yl]-1H-1,2,4-triazole-3-carboxamide
CID 134255325
5-benzyl-N-[(7S)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide
CID 147706225
N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 118557558
5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-pyrrolo[2,1-b][1,3,4]thiadiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 129290426
5-benzyl-N-[(3S,5S)-1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130317284
5-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130340606
5-benzyl-N-[(3S)-2-oxo-3,4-dihydro-1H-pyridazino[4,5-g][1,5]benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 166754759

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-(2-oxo-3,4,5,6-tetrahydro-1H-indeno[1,2-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-(2-oxo-3,4,5,6-tetrahydro-1H-indeno[1,2-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide (CID 159590976) is 5-benzyl-N-(2-oxo-3,4,5,6-tetrahydro-1H-indeno[1,2-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-(2-oxo-3,4,5,6-tetrahydro-1H-indeno[1,2-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-(2-oxo-3,4,5,6-tetrahydro-1H-indeno[1,2-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide is O=C(NC1CCC2=C(NC1=O)c1ccccc1C2)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-N-(2-oxo-3,4,5,6-tetrahydro-1H-indeno[1,2-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is YTUYGCSUWWYKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c29-22-18(11-10-16-13-15-8-4-5-9-17(15)20(16)26-22)24-23(30)21-25-19(27-28-21)12-14-6-2-1-3-7-14/h1-9,18H,10-13H2,(H,24,30)(H,26,29)(H,25,27,28).
What are the key properties of 5-benzyl-N-(2-oxo-3,4,5,6-tetrahydro-1H-indeno[1,2-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-(2-oxo-3,4,5,6-tetrahydro-1H-indeno[1,2-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-(2-oxo-3,4,5,6-tetrahydro-1H-indeno[1,2-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 159590976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).