1-[[4-[[(5-ethylthiophen-2-yl)diazenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-2-methylpropan-2-ol

C18H26N6O3S — CID 91535323

IUPAC1-[[4-[[(5-ethylthiophen-2-yl)diazenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-2-methylpropan-2-ol
SMILESCCc1ccc(/N=N/Cc2nc(OCC(C)(C)O)nc(N3CCOCC3)n2)s1
InChIInChI=1S/C18H26N6O3S/c1-4-13-5-6-15(28-13)23-19-11-14-20-16(24-7-9-26-10-8-24)22-17(21-14)27-12-18(2,3)25/h5-6,25H,4,7-12H2,1-3H3/b23-19+
InChIKeyHKHLYYSYDFZAIB-FCDQGJHFSA-N
MW406.51 g/mol
LogP2.77
Rot. Bonds8

About 1-[[4-[[(5-ethylthiophen-2-yl)diazenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-2-methylpropan-2-ol

1-[[4-[[(5-ethylthiophen-2-yl)diazenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-2-methylpropan-2-ol (PubChem CID 91535323) has the molecular formula C18H26N6O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-[[4-[[(5-ethylthiophen-2-yl)diazenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[4-[[(5-ethylthiophen-2-yl)diazenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-2-methylpropan-2-ol
PubChem CID91535323
Molecular FormulaC18H26N6O3S
Molecular Weight406.51 g/mol
Exact Mass406.18
IUPAC Name1-[[4-[[(5-ethylthiophen-2-yl)diazenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-2-methylpropan-2-ol
SMILESCCc1ccc(/N=N/Cc2nc(OCC(C)(C)O)nc(N3CCOCC3)n2)s1
InChIInChI=1S/C18H26N6O3S/c1-4-13-5-6-15(28-13)23-19-11-14-20-16(24-7-9-26-10-8-24)22-17(21-14)27-12-18(2,3)25/h5-6,25H,4,7-12H2,1-3H3/b23-19+
InChIKeyHKHLYYSYDFZAIB-FCDQGJHFSA-N
XLogP2.77
TPSA105.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[(5-ethylthiophen-2-yl)diazenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-2-methylpropan-2-ol?
The IUPAC name of 1-[[4-[[(5-ethylthiophen-2-yl)diazenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-2-methylpropan-2-ol (CID 91535323) is 1-[[4-[[(5-ethylthiophen-2-yl)diazenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[4-[[(5-ethylthiophen-2-yl)diazenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[4-[[(5-ethylthiophen-2-yl)diazenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-2-methylpropan-2-ol is CCc1ccc(/N=N/Cc2nc(OCC(C)(C)O)nc(N3CCOCC3)n2)s1.
What is the InChIKey of 1-[[4-[[(5-ethylthiophen-2-yl)diazenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-2-methylpropan-2-ol?
The InChIKey is HKHLYYSYDFZAIB-FCDQGJHFSA-N. The full InChI is InChI=1S/C18H26N6O3S/c1-4-13-5-6-15(28-13)23-19-11-14-20-16(24-7-9-26-10-8-24)22-17(21-14)27-12-18(2,3)25/h5-6,25H,4,7-12H2,1-3H3/b23-19+.
What are the key properties of 1-[[4-[[(5-ethylthiophen-2-yl)diazenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-2-methylpropan-2-ol?
1-[[4-[[(5-ethylthiophen-2-yl)diazenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-2-methylpropan-2-ol has a molecular weight of 406.51 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[(5-ethylthiophen-2-yl)diazenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-2-methylpropan-2-ol is sourced from PubChem (CID 91535323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).