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

C17H10ClF3N6 — CID 112969479

IUPAC2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nncc(Nc2ccc(Cl)cc2C(F)(F)F)n1
InChIInChI=1S/C17H10ClF3N6/c18-11-5-6-14(12(7-11)17(19,20)21)24-15-9-23-27-16(26-15)25-13-4-2-1-3-10(13)8-22/h1-7,9H,(H2,24,25,26,27)
InChIKeyNYOBPCRCLVONHK-UHFFFAOYSA-N
MW390.76 g/mol
LogP4.90
Rot. Bonds4

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

2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile (PubChem CID 112969479) has the molecular formula C17H10ClF3N6 and a molecular weight of 390.76 g/mol. Its IUPAC name is 2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
PubChem CID112969479
Molecular FormulaC17H10ClF3N6
Molecular Weight390.76 g/mol
Exact Mass390.06
IUPAC Name2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nncc(Nc2ccc(Cl)cc2C(F)(F)F)n1
InChIInChI=1S/C17H10ClF3N6/c18-11-5-6-14(12(7-11)17(19,20)21)24-15-9-23-27-16(26-15)25-13-4-2-1-3-10(13)8-22/h1-7,9H,(H2,24,25,26,27)
InChIKeyNYOBPCRCLVONHK-UHFFFAOYSA-N
XLogP4.90
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.76
LogP ≤ 54.90
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
2-[[3-(2-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112965838
2-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112965987
2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112968284
3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967373
4-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112968194
2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112964820
2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile
CID 112961729
3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
CID 112969486
2-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112963550
3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112941018
5-N-(2-fluorophenyl)-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112965397

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile?
The IUPAC name of 2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile (CID 112969479) is 2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile is N#Cc1ccccc1Nc1nncc(Nc2ccc(Cl)cc2C(F)(F)F)n1.
What is the InChIKey of 2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile?
The InChIKey is NYOBPCRCLVONHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N6/c18-11-5-6-14(12(7-11)17(19,20)21)24-15-9-23-27-16(26-15)25-13-4-2-1-3-10(13)8-22/h1-7,9H,(H2,24,25,26,27).
What are the key properties of 2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile?
2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile has a molecular weight of 390.76 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 112969479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).