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

C16H10ClFN6 — CID 112966654

IUPAC3-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nncc(Nc3ccc(F)c(Cl)c3)n2)c1
InChIInChI=1S/C16H10ClFN6/c17-13-7-12(4-5-14(13)18)21-15-9-20-24-16(23-15)22-11-3-1-2-10(6-11)8-19/h1-7,9H,(H2,21,22,23,24)
InChIKeyKUPWZVGHDIAKMN-UHFFFAOYSA-N
MW340.75 g/mol
LogP4.02
Rot. Bonds4

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

3-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile (PubChem CID 112966654) has the molecular formula C16H10ClFN6 and a molecular weight of 340.75 g/mol. Its IUPAC name is 3-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
PubChem CID112966654
Molecular FormulaC16H10ClFN6
Molecular Weight340.75 g/mol
Exact Mass340.06
IUPAC Name3-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nncc(Nc3ccc(F)c(Cl)c3)n2)c1
InChIInChI=1S/C16H10ClFN6/c17-13-7-12(4-5-14(13)18)21-15-9-20-24-16(23-15)22-11-3-1-2-10(6-11)8-19/h1-7,9H,(H2,21,22,23,24)
InChIKeyKUPWZVGHDIAKMN-UHFFFAOYSA-N
XLogP4.02
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.75
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-N-(3-chloro-4-fluorophenyl)-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965852
3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112969699
3-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930211
3-[[4-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112930175
3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966677
3-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112950728
N-[3-[[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112966681
3-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112950591
3-N-(3-chlorophenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965993
3-[[3-(4-chloro-2,5-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112969628
3-N-(3-chloro-4-fluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963831
3-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112939078

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The IUPAC name of 3-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile (CID 112966654) is 3-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The canonical SMILES for 3-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile is N#Cc1cccc(Nc2nncc(Nc3ccc(F)c(Cl)c3)n2)c1.
What is the InChIKey of 3-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The InChIKey is KUPWZVGHDIAKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN6/c17-13-7-12(4-5-14(13)18)21-15-9-20-24-16(23-15)22-11-3-1-2-10(6-11)8-19/h1-7,9H,(H2,21,22,23,24).
What are the key properties of 3-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
3-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile has a molecular weight of 340.75 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 112966654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).