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

C17H13F4N5 — CID 112950131

IUPAC3-N-[(4-fluorophenyl)methyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(CNc2nncc(Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C17H13F4N5/c18-13-5-1-11(2-6-13)9-22-16-25-15(10-23-26-16)24-14-7-3-12(4-8-14)17(19,20)21/h1-8,10H,9H2,(H2,22,24,25,26)
InChIKeyYEZMHJDEBKDIPP-UHFFFAOYSA-N
MW363.32 g/mol
LogP4.39
Rot. Bonds5

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

3-N-[(4-fluorophenyl)methyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112950131) has the molecular formula C17H13F4N5 and a molecular weight of 363.32 g/mol. Its IUPAC name is 3-N-[(4-fluorophenyl)methyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[(4-fluorophenyl)methyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112950131
Molecular FormulaC17H13F4N5
Molecular Weight363.32 g/mol
Exact Mass363.11
IUPAC Name3-N-[(4-fluorophenyl)methyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(CNc2nncc(Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C17H13F4N5/c18-13-5-1-11(2-6-13)9-22-16-25-15(10-23-26-16)24-14-7-3-12(4-8-14)17(19,20)21/h1-8,10H,9H2,(H2,22,24,25,26)
InChIKeyYEZMHJDEBKDIPP-UHFFFAOYSA-N
XLogP4.39
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[2-(4-fluorophenyl)ethyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112953849
3-N-(4-fluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112965641
2-N-[(4-fluorophenyl)methyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112891595
5-N-(4-tert-butylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953821
3-N-(4-ethylphenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112964268
3-N-(2,4-difluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968260
5-N-tert-butyl-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950065
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950157
3-N-[(4-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112950695
3-N-[(4-methylphenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112948817
3-N-[(4-fluorophenyl)methyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950119
5-N-(4-ethylphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948780

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-fluorophenyl)methyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[(4-fluorophenyl)methyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112950131) is 3-N-[(4-fluorophenyl)methyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[(4-fluorophenyl)methyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[(4-fluorophenyl)methyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is Fc1ccc(CNc2nncc(Nc3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 3-N-[(4-fluorophenyl)methyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is YEZMHJDEBKDIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N5/c18-13-5-1-11(2-6-13)9-22-16-25-15(10-23-26-16)24-14-7-3-12(4-8-14)17(19,20)21/h1-8,10H,9H2,(H2,22,24,25,26).
What are the key properties of 3-N-[(4-fluorophenyl)methyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
3-N-[(4-fluorophenyl)methyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 363.32 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-fluorophenyl)methyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112950131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).