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

C16H10F5N5 — CID 112968260

IUPAC3-N-(2,4-difluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(Nc2nncc(Nc3ccc(C(F)(F)F)cc3)n2)c(F)c1
InChIInChI=1S/C16H10F5N5/c17-10-3-6-13(12(18)7-10)24-15-25-14(8-22-26-15)23-11-4-1-9(2-5-11)16(19,20)21/h1-8H,(H2,23,24,25,26)
InChIKeyTYTMMVLVKVQILO-UHFFFAOYSA-N
MW367.28 g/mol
LogP4.66
Rot. Bonds4

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

3-N-(2,4-difluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112968260) has the molecular formula C16H10F5N5 and a molecular weight of 367.28 g/mol. Its IUPAC name is 3-N-(2,4-difluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,4-difluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112968260
Molecular FormulaC16H10F5N5
Molecular Weight367.28 g/mol
Exact Mass367.09
IUPAC Name3-N-(2,4-difluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(Nc2nncc(Nc3ccc(C(F)(F)F)cc3)n2)c(F)c1
InChIInChI=1S/C16H10F5N5/c17-10-3-6-13(12(18)7-10)24-15-25-14(8-22-26-15)23-11-4-1-9(2-5-11)16(19,20)21/h1-8H,(H2,23,24,25,26)
InChIKeyTYTMMVLVKVQILO-UHFFFAOYSA-N
XLogP4.66
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(4-fluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112965641
3-N,5-N-bis(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969398
3-N-(2,4-difluorophenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112968914
3-N-[(4-fluorophenyl)methyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112950131
3-N-(4-ethylphenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112964268
5-N-(2,4-difluorophenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963451
5-N-(2,4-difluorophenyl)-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112968928
3-N-(2,4-difluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964941
3-N-[2-(4-fluorophenyl)ethyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112953849
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

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,4-difluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2,4-difluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112968260) is 3-N-(2,4-difluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2,4-difluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2,4-difluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is Fc1ccc(Nc2nncc(Nc3ccc(C(F)(F)F)cc3)n2)c(F)c1.
What is the InChIKey of 3-N-(2,4-difluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is TYTMMVLVKVQILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F5N5/c17-10-3-6-13(12(18)7-10)24-15-25-14(8-22-26-15)23-11-4-1-9(2-5-11)16(19,20)21/h1-8H,(H2,23,24,25,26).
What are the key properties of 3-N-(2,4-difluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
3-N-(2,4-difluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 367.28 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,4-difluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112968260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).