3-N-[2-(4-fluorophenyl)ethyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine

C18H15F4N5 — CID 112953849

IUPAC3-N-[2-(4-fluorophenyl)ethyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(CCNc2nncc(Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H15F4N5/c19-14-5-1-12(2-6-14)9-10-23-17-26-16(11-24-27-17)25-15-7-3-13(4-8-15)18(20,21)22/h1-8,11H,9-10H2,(H2,23,25,26,27)
InChIKeyNOOSJSDGDQLIIV-UHFFFAOYSA-N
MW377.35 g/mol
LogP4.43
Rot. Bonds6

About 3-N-[2-(4-fluorophenyl)ethyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine

3-N-[2-(4-fluorophenyl)ethyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112953849) has the molecular formula C18H15F4N5 and a molecular weight of 377.35 g/mol. Its IUPAC name is 3-N-[2-(4-fluorophenyl)ethyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-(4-fluorophenyl)ethyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112953849
Molecular FormulaC18H15F4N5
Molecular Weight377.35 g/mol
Exact Mass377.13
IUPAC Name3-N-[2-(4-fluorophenyl)ethyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(CCNc2nncc(Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H15F4N5/c19-14-5-1-12(2-6-14)9-10-23-17-26-16(11-24-27-17)25-15-7-3-13(4-8-15)18(20,21)22/h1-8,11H,9-10H2,(H2,23,25,26,27)
InChIKeyNOOSJSDGDQLIIV-UHFFFAOYSA-N
XLogP4.43
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(4-tert-butylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953821
3-N-[(4-fluorophenyl)methyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112950131
3-N-(4-fluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112965641
5-N-(2-phenylethyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112952884
3-N-(4-ethylphenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112964268
3-N-(4-fluorophenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954384
5-N-(4-fluorophenyl)-3-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine
CID 112959706
3-N-(2,4-difluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968260
4-[[5-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112953755
5-N-(2-ethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953811
5-N-(2,6-diethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953818
5-N-cyclopropyl-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112939128

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(4-fluorophenyl)ethyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[2-(4-fluorophenyl)ethyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112953849) is 3-N-[2-(4-fluorophenyl)ethyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[2-(4-fluorophenyl)ethyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[2-(4-fluorophenyl)ethyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is Fc1ccc(CCNc2nncc(Nc3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 3-N-[2-(4-fluorophenyl)ethyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is NOOSJSDGDQLIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N5/c19-14-5-1-12(2-6-14)9-10-23-17-26-16(11-24-27-17)25-15-7-3-13(4-8-15)18(20,21)22/h1-8,11H,9-10H2,(H2,23,25,26,27).
What are the key properties of 3-N-[2-(4-fluorophenyl)ethyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
3-N-[2-(4-fluorophenyl)ethyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 377.35 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(4-fluorophenyl)ethyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112953849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).