N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide

C20H17F3N6O2S — CID 155357263

About N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide

N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 155357263) has the molecular formula C20H17F3N6O2S and a molecular weight of 462.46 g/mol. Its IUPAC name is N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 155357263
• Molecular Formula: C20H17F3N6O2S
• Molecular Weight: 462.46 g/mol
• Exact Mass: 462.11
• IUPAC Name: N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
• SMILES: CN1C(=S)C(NC(=O)c2ncn(Cc3ccc(C(F)(F)F)cc3)n2)COc2cccnc21
• InChI: InChI=1S/C20H17F3N6O2S/c1-28-17-15(3-2-8-24-17)31-10-14(19(28)32)26-18(30)16-25-11-29(27-16)9-12-4-6-13(7-5-12)20(21,22)23/h2-8,11,14H,9-10H2,1H3,(H,26,30)
• InChIKey: WRFPXZOIJYBNAJ-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.46
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide (CID 155357263) is N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide is CN1C(=S)C(NC(=O)c2ncn(Cc3ccc(C(F)(F)F)cc3)n2)COc2cccnc21.

What is the InChIKey of N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?

The InChIKey is WRFPXZOIJYBNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2S/c1-28-17-15(3-2-8-24-17)31-10-14(19(28)32)26-18(30)16-25-11-29(27-16)9-12-4-6-13(7-5-12)20(21,22)23/h2-8,11,14H,9-10H2,1H3,(H,26,30).

What are the key properties of N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?

N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 462.46 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155357263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).