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

C16H11F4N5 — CID 112965641

IUPAC3-N-(4-fluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(Nc2nncc(Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C16H11F4N5/c17-11-3-7-13(8-4-11)23-15-24-14(9-21-25-15)22-12-5-1-10(2-6-12)16(18,19)20/h1-9H,(H2,22,23,24,25)
InChIKeyGHJUMKUWSHKOAO-UHFFFAOYSA-N
MW349.29 g/mol
LogP4.52
Rot. Bonds4

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

3-N-(4-fluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112965641) has the molecular formula C16H11F4N5 and a molecular weight of 349.29 g/mol. Its IUPAC name is 3-N-(4-fluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-fluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112965641
Molecular FormulaC16H11F4N5
Molecular Weight349.29 g/mol
Exact Mass349.10
IUPAC Name3-N-(4-fluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(Nc2nncc(Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C16H11F4N5/c17-11-3-7-13(8-4-11)23-15-24-14(9-21-25-15)22-12-5-1-10(2-6-12)16(18,19)20/h1-9H,(H2,22,23,24,25)
InChIKeyGHJUMKUWSHKOAO-UHFFFAOYSA-N
XLogP4.52
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[(4-fluorophenyl)methyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112950131
3-N-(2,4-difluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968260
3-N-[2-(4-fluorophenyl)ethyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112953849
3-N-(4-ethylphenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112964268
4-[[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112968264
5-N-(4-propan-2-yloxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967859
3-N-[4-(trifluoromethyl)phenyl]-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964921
5-N-cyclopentyl-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112941558
3-N-(4-tert-butylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965353
2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112968284
5-N-(2-propan-2-ylphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112964640
3-N-(4-ethoxyphenyl)-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965552

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-fluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-fluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112965641) is 3-N-(4-fluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-fluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-fluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is Fc1ccc(Nc2nncc(Nc3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 3-N-(4-fluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is GHJUMKUWSHKOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N5/c17-11-3-7-13(8-4-11)23-15-24-14(9-21-25-15)22-12-5-1-10(2-6-12)16(18,19)20/h1-9H,(H2,22,23,24,25).
What are the key properties of 3-N-(4-fluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
3-N-(4-fluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 349.29 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-fluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112965641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).