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

C18H16N6 — CID 112963550

IUPAC2-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESCc1cc(C)cc(Nc2cnnc(Nc3ccccc3C#N)n2)c1
InChIInChI=1S/C18H16N6/c1-12-7-13(2)9-15(8-12)21-17-11-20-24-18(23-17)22-16-6-4-3-5-14(16)10-19/h3-9,11H,1-2H3,(H2,21,22,23,24)
InChIKeyLFOOYYDOPFBLIN-UHFFFAOYSA-N
MW316.37 g/mol
LogP3.85
Rot. Bonds4

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

2-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile (PubChem CID 112963550) has the molecular formula C18H16N6 and a molecular weight of 316.37 g/mol. Its IUPAC name is 2-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
PubChem CID112963550
Molecular FormulaC18H16N6
Molecular Weight316.37 g/mol
Exact Mass316.14
IUPAC Name2-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESCc1cc(C)cc(Nc2cnnc(Nc3ccccc3C#N)n2)c1
InChIInChI=1S/C18H16N6/c1-12-7-13(2)9-15(8-12)21-17-11-20-24-18(23-17)22-16-6-4-3-5-14(16)10-19/h3-9,11H,1-2H3,(H2,21,22,23,24)
InChIKeyLFOOYYDOPFBLIN-UHFFFAOYSA-N
XLogP3.85
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112964820
2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112963464
2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile
CID 112961729
2-[[3-(2-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112965838
2-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112965987
2-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112968192
3-N-(2,5-dimethylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963213
2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112969479
2-[[3-(propylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112938680
2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112968284
2-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112943470
2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112927391

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The IUPAC name of 2-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile (CID 112963550) is 2-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile is Cc1cc(C)cc(Nc2cnnc(Nc3ccccc3C#N)n2)c1.
What is the InChIKey of 2-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The InChIKey is LFOOYYDOPFBLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6/c1-12-7-13(2)9-15(8-12)21-17-11-20-24-18(23-17)22-16-6-4-3-5-14(16)10-19/h3-9,11H,1-2H3,(H2,21,22,23,24).
What are the key properties of 2-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
2-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile has a molecular weight of 316.37 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 112963550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).