4-methyl-2-[6-oxo-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-yl]benzonitrile

C25H16N4O — CID 136964705

IUPAC4-methyl-2-[6-oxo-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-yl]benzonitrile
SMILESCc1ccc(C#N)c(-c2nc(-c3ccc(C#Cc4ccccc4)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C25H16N4O/c1-17-7-12-21(16-26)22(15-17)24-27-23(28-25(30)29-24)20-13-10-19(11-14-20)9-8-18-5-3-2-4-6-18/h2-7,10-15H,1H3,(H,27,28,29,30)
InChIKeyNYCHGHPICPODPS-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.08
Rot. Bonds2

About 4-methyl-2-[6-oxo-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-yl]benzonitrile

4-methyl-2-[6-oxo-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 136964705) has the molecular formula C25H16N4O and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-methyl-2-[6-oxo-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-methyl-2-[6-oxo-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-yl]benzonitrile
PubChem CID136964705
Molecular FormulaC25H16N4O
Molecular Weight388.43 g/mol
Exact Mass388.13
IUPAC Name4-methyl-2-[6-oxo-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-yl]benzonitrile
SMILESCc1ccc(C#N)c(-c2nc(-c3ccc(C#Cc4ccccc4)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C25H16N4O/c1-17-7-12-21(16-26)22(15-17)24-27-23(28-25(30)29-24)20-13-10-19(11-14-20)9-8-18-5-3-2-4-6-18/h2-7,10-15H,1H3,(H,27,28,29,30)
InChIKeyNYCHGHPICPODPS-UHFFFAOYSA-N
XLogP4.08
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4,6-diphenyl-1H-1,3,5-triazin-2-one
CID 135427225
6-(4-hydroxyphenyl)-4-phenyl-1H-1,3,5-triazin-2-one
CID 156780127
6-[2-[(4-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride
CID 159855281
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
but-2-yne;ethane;6-methyl-4-phenyl-1H-1,3,5-triazin-2-one
CID 162031267
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
2-(2,5-dimethylphenyl)-1H-benzimidazole-4-carbonitrile
CID 104720542
4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzonitrile
CID 155476468
4-[2-[4-cyano-3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 170299696
2-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile;3-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile;4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile
CID 159152181
4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376143
3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-(4-methylphenyl)benzonitrile
CID 145448507

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[6-oxo-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 4-methyl-2-[6-oxo-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-yl]benzonitrile (CID 136964705) is 4-methyl-2-[6-oxo-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 4-methyl-2-[6-oxo-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 4-methyl-2-[6-oxo-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-yl]benzonitrile is Cc1ccc(C#N)c(-c2nc(-c3ccc(C#Cc4ccccc4)cc3)nc(=O)[nH]2)c1.
What is the InChIKey of 4-methyl-2-[6-oxo-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is NYCHGHPICPODPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O/c1-17-7-12-21(16-26)22(15-17)24-27-23(28-25(30)29-24)20-13-10-19(11-14-20)9-8-18-5-3-2-4-6-18/h2-7,10-15H,1H3,(H,27,28,29,30).
What are the key properties of 4-methyl-2-[6-oxo-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-yl]benzonitrile?
4-methyl-2-[6-oxo-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 388.43 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[6-oxo-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 136964705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).