3-N-(4-ethoxyphenyl)-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine

C17H16FN5O — CID 112965552

IUPAC3-N-(4-ethoxyphenyl)-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCCOc1ccc(Nc2nncc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C17H16FN5O/c1-2-24-15-9-7-14(8-10-15)21-17-22-16(11-19-23-17)20-13-5-3-12(18)4-6-13/h3-11H,2H2,1H3,(H2,20,21,22,23)
InChIKeyGQLREOZNPIOLIF-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.90
Rot. Bonds6

About 3-N-(4-ethoxyphenyl)-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine

3-N-(4-ethoxyphenyl)-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112965552) has the molecular formula C17H16FN5O and a molecular weight of 325.35 g/mol. Its IUPAC name is 3-N-(4-ethoxyphenyl)-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-ethoxyphenyl)-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112965552
Molecular FormulaC17H16FN5O
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC Name3-N-(4-ethoxyphenyl)-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCCOc1ccc(Nc2nncc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C17H16FN5O/c1-2-24-15-9-7-14(8-10-15)21-17-22-16(11-19-23-17)20-13-5-3-12(18)4-6-13/h3-11H,2H2,1H3,(H2,20,21,22,23)
InChIKeyGQLREOZNPIOLIF-UHFFFAOYSA-N
XLogP3.90
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(4-ethoxyphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967619
4-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112967663
3-N-(4-ethoxyphenyl)-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967197
methyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967580
5-N-(4-ethoxyphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967597
5-N-(4-ethoxyphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948809
5-N-(4-ethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958780
5-N-(2,5-dimethoxyphenyl)-3-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967620
1-[3-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112967626
6-N-(4-ethoxyphenyl)-4-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877881
3-N-(4-fluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112965641
5-N-(4-ethoxyphenyl)-3-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947452

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-ethoxyphenyl)-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-ethoxyphenyl)-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine (CID 112965552) is 3-N-(4-ethoxyphenyl)-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-ethoxyphenyl)-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-ethoxyphenyl)-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine is CCOc1ccc(Nc2nncc(Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 3-N-(4-ethoxyphenyl)-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is GQLREOZNPIOLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O/c1-2-24-15-9-7-14(8-10-15)21-17-22-16(11-19-23-17)20-13-5-3-12(18)4-6-13/h3-11H,2H2,1H3,(H2,20,21,22,23).
What are the key properties of 3-N-(4-ethoxyphenyl)-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine?
3-N-(4-ethoxyphenyl)-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 325.35 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-ethoxyphenyl)-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112965552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).