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

C17H11F3N6 — CID 112968192

IUPAC2-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cnnc(Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C17H11F3N6/c18-17(19,20)12-6-2-4-8-14(12)24-16-25-15(10-22-26-16)23-13-7-3-1-5-11(13)9-21/h1-8,10H,(H2,23,24,25,26)
InChIKeyYOECQPNAAMLQSJ-UHFFFAOYSA-N
MW356.31 g/mol
LogP4.25
Rot. Bonds4

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

2-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile (PubChem CID 112968192) has the molecular formula C17H11F3N6 and a molecular weight of 356.31 g/mol. Its IUPAC name is 2-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
PubChem CID112968192
Molecular FormulaC17H11F3N6
Molecular Weight356.31 g/mol
Exact Mass356.10
IUPAC Name2-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cnnc(Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C17H11F3N6/c18-17(19,20)12-6-2-4-8-14(12)24-16-25-15(10-22-26-16)23-13-7-3-1-5-11(13)9-21/h1-8,10H,(H2,23,24,25,26)
InChIKeyYOECQPNAAMLQSJ-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-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112969479
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
5-N-(2-fluorophenyl)-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112965397
2-[[3-(2-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112965838
2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile
CID 112961729
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
5-N-(2,6-dimethylphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112963679
5-N-(2-propan-2-yloxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967777
2-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112963550
2-[[3-(propylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112938680

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile?
The IUPAC name of 2-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile (CID 112968192) is 2-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile?
The canonical SMILES for 2-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile is N#Cc1ccccc1Nc1cnnc(Nc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 2-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile?
The InChIKey is YOECQPNAAMLQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N6/c18-17(19,20)12-6-2-4-8-14(12)24-16-25-15(10-22-26-16)23-13-7-3-1-5-11(13)9-21/h1-8,10H,(H2,23,24,25,26).
What are the key properties of 2-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile?
2-[[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 2-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile is sourced from PubChem (CID 112968192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).