4-[[5-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzonitrile

C18H15FN6 — CID 112953755

IUPAC4-[[5-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nncc(NCCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C18H15FN6/c19-15-5-1-13(2-6-15)9-10-21-17-12-22-25-18(24-17)23-16-7-3-14(11-20)4-8-16/h1-8,12H,9-10H2,(H2,21,23,24,25)
InChIKeyNOWCWBKSQWEBFV-UHFFFAOYSA-N
MW334.36 g/mol
LogP3.28
Rot. Bonds6

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

4-[[5-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzonitrile (PubChem CID 112953755) has the molecular formula C18H15FN6 and a molecular weight of 334.36 g/mol. Its IUPAC name is 4-[[5-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzonitrile
PubChem CID112953755
Molecular FormulaC18H15FN6
Molecular Weight334.36 g/mol
Exact Mass334.13
IUPAC Name4-[[5-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nncc(NCCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C18H15FN6/c19-15-5-1-13(2-6-15)9-10-21-17-12-22-25-18(24-17)23-16-7-3-14(11-20)4-8-16/h1-8,12H,9-10H2,(H2,21,23,24,25)
InChIKeyNOWCWBKSQWEBFV-UHFFFAOYSA-N
XLogP3.28
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(4-fluorophenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954384
4-[[4-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112920828
3-N-(3,4-dimethoxyphenyl)-5-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953717
5-N-(4-tert-butylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953821
5-N-[2-(4-fluorophenyl)ethyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112953671
3-N-[2-(4-fluorophenyl)ethyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112953849
3-N-(2-ethylphenyl)-5-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953682
5-N-(2-phenylethyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112952884
4-[[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112968264
3-N-cyclohexyl-5-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112942406
4-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112967663
3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953667

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzonitrile?
The IUPAC name of 4-[[5-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzonitrile (CID 112953755) is 4-[[5-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[5-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzonitrile?
The canonical SMILES for 4-[[5-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzonitrile is N#Cc1ccc(Nc2nncc(NCCc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-[[5-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzonitrile?
The InChIKey is NOWCWBKSQWEBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6/c19-15-5-1-13(2-6-15)9-10-21-17-12-22-25-18(24-17)23-16-7-3-14(11-20)4-8-16/h1-8,12H,9-10H2,(H2,21,23,24,25).
What are the key properties of 4-[[5-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzonitrile?
4-[[5-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzonitrile has a molecular weight of 334.36 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 112953755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).