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

C18H16N6 — CID 112963206

IUPAC4-[[5-(2,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESCc1ccc(C)c(Nc2cnnc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C18H16N6/c1-12-3-4-13(2)16(9-12)22-17-11-20-24-18(23-17)21-15-7-5-14(10-19)6-8-15/h3-9,11H,1-2H3,(H2,21,22,23,24)
InChIKeyFZXIZNQBNBPEHB-UHFFFAOYSA-N
MW316.37 g/mol
LogP3.85
Rot. Bonds4

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

4-[[5-(2,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile (PubChem CID 112963206) has the molecular formula C18H16N6 and a molecular weight of 316.37 g/mol. Its IUPAC name is 4-[[5-(2,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-(2,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
PubChem CID112963206
Molecular FormulaC18H16N6
Molecular Weight316.37 g/mol
Exact Mass316.14
IUPAC Name4-[[5-(2,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESCc1ccc(C)c(Nc2cnnc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C18H16N6/c1-12-3-4-13(2)16(9-12)22-17-11-20-24-18(23-17)21-15-7-5-14(10-19)6-8-15/h3-9,11H,1-2H3,(H2,21,22,23,24)
InChIKeyFZXIZNQBNBPEHB-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

4-[[5-(5-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112966314
4-[[5-(3-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112962044
4-[[6-(2,5-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877401
5-N-(2,5-dimethylphenyl)-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963176
3-N-(2,5-dimethylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963213
3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963144
5-N-(3,4-dichlorophenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963281
4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112964893
N-[4-[[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112968571
4-[[5-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112969331
3-N-(3,4-dimethylphenyl)-5-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963417
4-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112967663

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The IUPAC name of 4-[[5-(2,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile (CID 112963206) is 4-[[5-(2,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[5-(2,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The canonical SMILES for 4-[[5-(2,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile is Cc1ccc(C)c(Nc2cnnc(Nc3ccc(C#N)cc3)n2)c1.
What is the InChIKey of 4-[[5-(2,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The InChIKey is FZXIZNQBNBPEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6/c1-12-3-4-13(2)16(9-12)22-17-11-20-24-18(23-17)21-15-7-5-14(10-19)6-8-15/h3-9,11H,1-2H3,(H2,21,22,23,24).
What are the key properties of 4-[[5-(2,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
4-[[5-(2,5-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 4-[[5-(2,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 112963206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).