3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile

C16H10F2N6 — CID 112969699

IUPAC3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cnnc(Nc3c(F)cccc3F)n2)c1
InChIInChI=1S/C16H10F2N6/c17-12-5-2-6-13(18)15(12)23-16-22-14(9-20-24-16)21-11-4-1-3-10(7-11)8-19/h1-7,9H,(H2,21,22,23,24)
InChIKeyMPNOWKFXLJCJGE-UHFFFAOYSA-N
MW324.29 g/mol
LogP3.51
Rot. Bonds4

About 3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile

3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile (PubChem CID 112969699) has the molecular formula C16H10F2N6 and a molecular weight of 324.29 g/mol. Its IUPAC name is 3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
PubChem CID112969699
Molecular FormulaC16H10F2N6
Molecular Weight324.29 g/mol
Exact Mass324.09
IUPAC Name3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cnnc(Nc3c(F)cccc3F)n2)c1
InChIInChI=1S/C16H10F2N6/c17-12-5-2-6-13(18)15(12)23-16-22-14(9-20-24-16)21-11-4-1-3-10(7-11)8-19/h1-7,9H,(H2,21,22,23,24)
InChIKeyMPNOWKFXLJCJGE-UHFFFAOYSA-N
XLogP3.51
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-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-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112966654
3-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112939078
3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112964604
5-N-(3,5-dichlorophenyl)-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969577
3-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112950728
3-[[3-(cycloheptylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112959360
5-N-(3-bromo-4-methylphenyl)-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967040
3-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112953084
3-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112950591
3-[[5-[4-(4-methylpiperidin-1-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112968965
4-[[5-(3-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112962044
3-[[3-(4-chloro-2,5-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112969628

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The IUPAC name of 3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile (CID 112969699) is 3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The canonical SMILES for 3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile is N#Cc1cccc(Nc2cnnc(Nc3c(F)cccc3F)n2)c1.
What is the InChIKey of 3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The InChIKey is MPNOWKFXLJCJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N6/c17-12-5-2-6-13(18)15(12)23-16-22-14(9-20-24-16)21-11-4-1-3-10(7-11)8-19/h1-7,9H,(H2,21,22,23,24).
What are the key properties of 3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile has a molecular weight of 324.29 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile is sourced from PubChem (CID 112969699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).