4-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)oxy]benzonitrile

C11H9N5O2 — CID 80869270

IUPAC4-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)oxy]benzonitrile
SMILESCOc1nc(N)nc(Oc2ccc(C#N)cc2)n1
InChIInChI=1S/C11H9N5O2/c1-17-10-14-9(13)15-11(16-10)18-8-4-2-7(6-12)3-5-8/h2-5H,1H3,(H2,13,14,15,16)
InChIKeyFKQYJZIRVONKRN-UHFFFAOYSA-N
MW243.23 g/mol
LogP1.13
Rot. Bonds3

About 4-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)oxy]benzonitrile

4-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)oxy]benzonitrile (PubChem CID 80869270) has the molecular formula C11H9N5O2 and a molecular weight of 243.23 g/mol. Its IUPAC name is 4-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)oxy]benzonitrile.

Molecular Properties

Compound Name4-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)oxy]benzonitrile
PubChem CID80869270
Molecular FormulaC11H9N5O2
Molecular Weight243.23 g/mol
Exact Mass243.08
IUPAC Name4-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)oxy]benzonitrile
SMILESCOc1nc(N)nc(Oc2ccc(C#N)cc2)n1
InChIInChI=1S/C11H9N5O2/c1-17-10-14-9(13)15-11(16-10)18-8-4-2-7(6-12)3-5-8/h2-5H,1H3,(H2,13,14,15,16)
InChIKeyFKQYJZIRVONKRN-UHFFFAOYSA-N
XLogP1.13
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)oxy]benzonitrile?
The IUPAC name of 4-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)oxy]benzonitrile (CID 80869270) is 4-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)oxy]benzonitrile.
What is the SMILES notation for 4-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)oxy]benzonitrile?
The canonical SMILES for 4-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)oxy]benzonitrile is COc1nc(N)nc(Oc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)oxy]benzonitrile?
The InChIKey is FKQYJZIRVONKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O2/c1-17-10-14-9(13)15-11(16-10)18-8-4-2-7(6-12)3-5-8/h2-5H,1H3,(H2,13,14,15,16).
What are the key properties of 4-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)oxy]benzonitrile?
4-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)oxy]benzonitrile has a molecular weight of 243.23 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)oxy]benzonitrile is sourced from PubChem (CID 80869270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).