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

C17H11F3N6 — CID 112968194

IUPAC4-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2cnnc(Nc3ccccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C17H11F3N6/c18-17(19,20)13-3-1-2-4-14(13)24-16-25-15(10-22-26-16)23-12-7-5-11(9-21)6-8-12/h1-8,10H,(H2,23,24,25,26)
InChIKeyKSTYVTDKBZFJJX-UHFFFAOYSA-N
MW356.31 g/mol
LogP4.25
Rot. Bonds4

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

4-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile (PubChem CID 112968194) has the molecular formula C17H11F3N6 and a molecular weight of 356.31 g/mol. Its IUPAC name is 4-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
PubChem CID112968194
Molecular FormulaC17H11F3N6
Molecular Weight356.31 g/mol
Exact Mass356.10
IUPAC Name4-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2cnnc(Nc3ccccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C17H11F3N6/c18-17(19,20)13-3-1-2-4-14(13)24-16-25-15(10-22-26-16)23-12-7-5-11(9-21)6-8-12/h1-8,10H,(H2,23,24,25,26)
InChIKeyKSTYVTDKBZFJJX-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

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Related Compounds

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
4-[[3-(2-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112964750
5-N-(2-fluorophenyl)-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112965397
2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112969479
5-N-(2,6-dimethylphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112963679
2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112968284
3-N-quinolin-8-yl-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968165
3-N-(2,6-dimethylphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112963763
3-N-(2-tert-butylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965222
5-N-(2-propan-2-yloxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967777
4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112964893

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile?
The IUPAC name of 4-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile (CID 112968194) is 4-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile?
The canonical SMILES for 4-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile is N#Cc1ccc(Nc2cnnc(Nc3ccccc3C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile?
The InChIKey is KSTYVTDKBZFJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N6/c18-17(19,20)13-3-1-2-4-14(13)24-16-25-15(10-22-26-16)23-12-7-5-11(9-21)6-8-12/h1-8,10H,(H2,23,24,25,26).
What are the key properties of 4-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile?
4-[[3-[2-(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 4-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile is sourced from PubChem (CID 112968194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).