4-[[4-(2-acetylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile

C18H13N5O2 — CID 177497788

IUPAC4-[[4-(2-acetylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCC(=O)c1ccccc1Oc1ncnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C18H13N5O2/c1-12(24)15-4-2-3-5-16(15)25-18-21-11-20-17(23-18)22-14-8-6-13(10-19)7-9-14/h2-9,11H,1H3,(H,20,21,22,23)
InChIKeyQZTNEGQOELESQT-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.48
Rot. Bonds5

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

4-[[4-(2-acetylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 177497788) has the molecular formula C18H13N5O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 4-[[4-(2-acetylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2-acetylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID177497788
Molecular FormulaC18H13N5O2
Molecular Weight331.34 g/mol
Exact Mass331.11
IUPAC Name4-[[4-(2-acetylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCC(=O)c1ccccc1Oc1ncnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C18H13N5O2/c1-12(24)15-4-2-3-5-16(15)25-18-21-11-20-17(23-18)22-14-8-6-13(10-19)7-9-14/h2-9,11H,1H3,(H,20,21,22,23)
InChIKeyQZTNEGQOELESQT-UHFFFAOYSA-N
XLogP3.48
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[(5-acetyl-7-methyl-2,3-dihydro-1H-inden-4-yl)oxyamino]-1,3,5-triazin-2-yl]amino]benzonitrile
CID 87209432
4-[[4-[[3-(cyanomethyl)-7-methyl-1-benzofuran-6-yl]oxy]-1,3,5-triazin-2-yl]amino]benzonitrile
CID 10045432
2-[(4,6-dianilino-1,3,5-triazin-2-yl)oxy]benzoic acid
CID 4767524
4-[4-[[4-[4-(4-cyanophenyl)anilino]-6-phenoxy-1,3,5-triazin-2-yl]amino]phenyl]benzonitrile
CID 146533029
4-[[4-(2-fluorophenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 155526389
4-(1,3,5-triazin-2-ylamino)benzonitrile
CID 156784005
4-[[2-(2-methoxyphenyl)-2-oxoethyl]amino]benzonitrile
CID 94277782
4-[2-(2-acetylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 17488542
ethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867168
2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109318102
4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112904860
4-[[4-(4-methylbenzoyl)pyrimidin-2-yl]amino]benzonitrile
CID 46852805

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-acetylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(2-acetylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 177497788) is 4-[[4-(2-acetylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(2-acetylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(2-acetylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile is CC(=O)c1ccccc1Oc1ncnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-(2-acetylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is QZTNEGQOELESQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2/c1-12(24)15-4-2-3-5-16(15)25-18-21-11-20-17(23-18)22-14-8-6-13(10-19)7-9-14/h2-9,11H,1H3,(H,20,21,22,23).
What are the key properties of 4-[[4-(2-acetylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-(2-acetylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 331.34 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-acetylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 177497788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).