ethene;5-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide

C26H27N5O4 — CID 166555354

About ethene;5-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide

ethene;5-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 166555354) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is ethene;5-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: ethene;5-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 166555354
• Molecular Formula: C26H27N5O4
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.21
• IUPAC Name: ethene;5-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
• SMILES: C=C.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccc(C#CCCO)cc3)n2)COc2ccccc21
• InChI: InChI=1S/C24H23N5O4.C2H4/c1-29-19-7-2-3-8-20(19)33-15-18(24(29)32)25-23(31)22-26-21(27-28-22)14-17-11-9-16(10-12-17)6-4-5-13-30;1-2/h2-3,7-12,18,30H,5,13-15H2,1H3,(H,25,31)(H,26,27,28);1-2H2
• InChIKey: WIZZWVBHPPYBJC-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethene;5-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of ethene;5-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide (CID 166555354) is ethene;5-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for ethene;5-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?

The canonical SMILES for ethene;5-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide is C=C.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccc(C#CCCO)cc3)n2)COc2ccccc21.

What is the InChIKey of ethene;5-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is WIZZWVBHPPYBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4.C2H4/c1-29-19-7-2-3-8-20(19)33-15-18(24(29)32)25-23(31)22-26-21(27-28-22)14-17-11-9-16(10-12-17)6-4-5-13-30;1-2/h2-3,7-12,18,30H,5,13-15H2,1H3,(H,25,31)(H,26,27,28);1-2H2.

What are the key properties of ethene;5-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?

ethene;5-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 473.53 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethene;5-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 166555354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).