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

C17H11F3N6 — CID 112968264

IUPAC4-[[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nncc(Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C17H11F3N6/c18-17(19,20)12-3-7-13(8-4-12)23-15-10-22-26-16(25-15)24-14-5-1-11(9-21)2-6-14/h1-8,10H,(H2,23,24,25,26)
InChIKeyPSQNICPBEDCQBF-UHFFFAOYSA-N
MW356.31 g/mol
LogP4.25
Rot. Bonds4

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

4-[[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile (PubChem CID 112968264) has the molecular formula C17H11F3N6 and a molecular weight of 356.31 g/mol. Its IUPAC name is 4-[[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
PubChem CID112968264
Molecular FormulaC17H11F3N6
Molecular Weight356.31 g/mol
Exact Mass356.10
IUPAC Name4-[[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nncc(Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C17H11F3N6/c18-17(19,20)12-3-7-13(8-4-12)23-15-10-22-26-16(25-15)24-14-5-1-11(9-21)2-6-14/h1-8,10H,(H2,23,24,25,26)
InChIKeyPSQNICPBEDCQBF-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 4-[[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-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

3-N-(4-fluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112965641
2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112968284
4-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112968194
3-N-(4-ethylphenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112964268
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-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112967663
5-N-(4-propan-2-yloxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967859
4-[[5-(3-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112962044
3-N-[4-(trifluoromethyl)phenyl]-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964921
3-N-(2,4-difluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968260
4-[[5-(cyclopentylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112941608

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile?
The IUPAC name of 4-[[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile (CID 112968264) is 4-[[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile?
The canonical SMILES for 4-[[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile is N#Cc1ccc(Nc2nncc(Nc3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile?
The InChIKey is PSQNICPBEDCQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N6/c18-17(19,20)12-3-7-13(8-4-12)23-15-10-22-26-16(25-15)24-14-5-1-11(9-21)2-6-14/h1-8,10H,(H2,23,24,25,26).
What are the key properties of 4-[[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile?
4-[[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-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 4-[[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 112968264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).