2-[2-[2-[4-[[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethanol

C16H21N7O6 — CID 169106579

IUPAC2-[2-[2-[4-[[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethanol
SMILESCN(Cc1cn(CCOCCOCCO)nn1)c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C16H21N7O6/c1-21(13-2-3-14(23(25)26)16-15(13)18-29-19-16)10-12-11-22(20-17-12)4-6-27-8-9-28-7-5-24/h2-3,11,24H,4-10H2,1H3
InChIKeyNLUFMMWNBRWJAL-UHFFFAOYSA-N
MW407.39 g/mol
LogP0.38
Rot. Bonds12

About 2-[2-[2-[4-[[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethanol

2-[2-[2-[4-[[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethanol (PubChem CID 169106579) has the molecular formula C16H21N7O6 and a molecular weight of 407.39 g/mol. Its IUPAC name is 2-[2-[2-[4-[[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-[4-[[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethanol
PubChem CID169106579
Molecular FormulaC16H21N7O6
Molecular Weight407.39 g/mol
Exact Mass407.16
IUPAC Name2-[2-[2-[4-[[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethanol
SMILESCN(Cc1cn(CCOCCOCCO)nn1)c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C16H21N7O6/c1-21(13-2-3-14(23(25)26)16-15(13)18-29-19-16)10-12-11-22(20-17-12)4-6-27-8-9-28-7-5-24/h2-3,11,24H,4-10H2,1H3
InChIKeyNLUFMMWNBRWJAL-UHFFFAOYSA-N
XLogP0.38
TPSA154.70 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.39
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-[4-[[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethanol (CID 169106579) is 2-[2-[2-[4-[[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-[4-[[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-[4-[[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethanol is CN(Cc1cn(CCOCCOCCO)nn1)c1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 2-[2-[2-[4-[[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethanol?
The InChIKey is NLUFMMWNBRWJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O6/c1-21(13-2-3-14(23(25)26)16-15(13)18-29-19-16)10-12-11-22(20-17-12)4-6-27-8-9-28-7-5-24/h2-3,11,24H,4-10H2,1H3.
What are the key properties of 2-[2-[2-[4-[[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethanol?
2-[2-[2-[4-[[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethanol has a molecular weight of 407.39 g/mol, XLogP of 0.38, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 169106579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).