3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethyl-4-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)diazenyl]aniline

C18H26F3N7O2S — CID 20650705

About 3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethyl-4-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)diazenyl]aniline

3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethyl-4-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)diazenyl]aniline (PubChem CID 20650705) has the molecular formula C18H26F3N7O2S and a molecular weight of 461.51 g/mol. Its IUPAC name is 3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethyl-4-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)diazenyl]aniline.

Molecular Properties

• Compound Name: 3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethyl-4-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)diazenyl]aniline
• PubChem CID: 20650705
• Molecular Formula: C18H26F3N7O2S
• Molecular Weight: 461.51 g/mol
• Exact Mass: 461.18
• IUPAC Name: 3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethyl-4-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)diazenyl]aniline
• SMILES: CCCc1nc(/N=N/c2ccc(N(CC)CC)cc2N=S(=O)(CF)OC(F)F)n(C)n1
• InChI: InChI=1S/C18H26F3N7O2S/c1-5-8-16-22-18(27(4)25-16)24-23-14-10-9-13(28(6-2)7-3)11-15(14)26-31(29,12-19)30-17(20)21/h9-11,17H,5-8,12H2,1-4H3/b24-23+
• InChIKey: OEIFFCZTICDTRY-WCWDXBQESA-N
• XLogP: 5.21
• TPSA: 97.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.51
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethyl-4-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)diazenyl]aniline?

The IUPAC name of 3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethyl-4-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)diazenyl]aniline (CID 20650705) is 3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethyl-4-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)diazenyl]aniline.

What is the SMILES notation for 3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethyl-4-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)diazenyl]aniline?

The canonical SMILES for 3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethyl-4-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)diazenyl]aniline is CCCc1nc(/N=N/c2ccc(N(CC)CC)cc2N=S(=O)(CF)OC(F)F)n(C)n1.

What is the InChIKey of 3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethyl-4-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)diazenyl]aniline?

The InChIKey is OEIFFCZTICDTRY-WCWDXBQESA-N. The full InChI is InChI=1S/C18H26F3N7O2S/c1-5-8-16-22-18(27(4)25-16)24-23-14-10-9-13(28(6-2)7-3)11-15(14)26-31(29,12-19)30-17(20)21/h9-11,17H,5-8,12H2,1-4H3/b24-23+.

What are the key properties of 3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethyl-4-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)diazenyl]aniline?

3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethyl-4-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)diazenyl]aniline has a molecular weight of 461.51 g/mol, XLogP of 5.21, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethyl-4-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)diazenyl]aniline is sourced from PubChem (CID 20650705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).