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

C17H11F3N6 — CID 112968284

IUPAC2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cnnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H11F3N6/c18-17(19,20)12-5-7-13(8-6-12)23-16-25-15(10-22-26-16)24-14-4-2-1-3-11(14)9-21/h1-8,10H,(H2,23,24,25,26)
InChIKeyBLEMMLXFBFEBJU-UHFFFAOYSA-N
MW356.31 g/mol
LogP4.25
Rot. Bonds4

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

2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile (PubChem CID 112968284) has the molecular formula C17H11F3N6 and a molecular weight of 356.31 g/mol. Its IUPAC name is 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
PubChem CID112968284
Molecular FormulaC17H11F3N6
Molecular Weight356.31 g/mol
Exact Mass356.10
IUPAC Name2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cnnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H11F3N6/c18-17(19,20)12-5-7-13(8-6-12)23-16-25-15(10-22-26-16)24-14-4-2-1-3-11(14)9-21/h1-8,10H,(H2,23,24,25,26)
InChIKeyBLEMMLXFBFEBJU-UHFFFAOYSA-N
XLogP4.25
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile
CID 112961729
2-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112968192
4-[[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112968264
2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112963464
5-N-(2-propan-2-ylphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112964640
2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112969479
2-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112965987
2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112964820
2-[[3-(2-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112965838
3-N-(4-fluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112965641
methyl 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112968274
4-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112968194

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile?
The IUPAC name of 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile (CID 112968284) is 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile?
The canonical SMILES for 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile is N#Cc1ccccc1Nc1cnnc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile?
The InChIKey is BLEMMLXFBFEBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N6/c18-17(19,20)12-5-7-13(8-6-12)23-16-25-15(10-22-26-16)24-14-4-2-1-3-11(14)9-21/h1-8,10H,(H2,23,24,25,26).
What are the key properties of 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile?
2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile has a molecular weight of 356.31 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile is sourced from PubChem (CID 112968284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).