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

C24H23N7O2 — CID 118557055

IUPAC5-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
SMILESCn1ccc(-c2ccc3c(c2)CCC(NC(=O)c2n[nH]c(Cc4ccccc4)n2)C(=O)N3)n1
InChIInChI=1S/C24H23N7O2/c1-31-12-11-19(30-31)17-7-9-18-16(14-17)8-10-20(23(32)25-18)26-24(33)22-27-21(28-29-22)13-15-5-3-2-4-6-15/h2-7,9,11-12,14,20H,8,10,13H2,1H3,(H,25,32)(H,26,33)(H,27,28,29)
InChIKeyYXIARUKINYPXKU-UHFFFAOYSA-N
MW441.50 g/mol
LogP2.48
Rot. Bonds5

About 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

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 (PubChem CID 118557055) has the molecular formula C24H23N7O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID118557055
Molecular FormulaC24H23N7O2
Molecular Weight441.50 g/mol
Exact Mass441.19
IUPAC Name5-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
SMILESCn1ccc(-c2ccc3c(c2)CCC(NC(=O)c2n[nH]c(Cc4ccccc4)n2)C(=O)N3)n1
InChIInChI=1S/C24H23N7O2/c1-31-12-11-19(30-31)17-7-9-18-16(14-17)8-10-20(23(32)25-18)26-24(33)22-27-21(28-29-22)13-15-5-3-2-4-6-15/h2-7,9,11-12,14,20H,8,10,13H2,1H3,(H,25,32)(H,26,33)(H,27,28,29)
InChIKeyYXIARUKINYPXKU-UHFFFAOYSA-N
XLogP2.48
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 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
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-(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
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
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-[(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)-2-(3-hydroxy-3-methylbut-1-ynyl)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1H-1,2,4-triazole-3-carboxamide
CID 158768647
5-benzyl-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 139444628
5-benzyl-N-[(11S)-9-methyl-10-oxo-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
CID 167513788
5-benzyl-N-[7-(3-methylbut-3-en-1-ynyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146226096
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ccc(-c2ccc3c(c2)CCC(NC(=O)c2n[nH]c(Cc4ccccc4)n2)C(=O)N3)n1.
What is the InChIKey of 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?
The InChIKey is YXIARUKINYPXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2/c1-31-12-11-19(30-31)17-7-9-18-16(14-17)8-10-20(23(32)25-18)26-24(33)22-27-21(28-29-22)13-15-5-3-2-4-6-15/h2-7,9,11-12,14,20H,8,10,13H2,1H3,(H,25,32)(H,26,33)(H,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 441.50 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118557055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).