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

C18H18FN5O — CID 112949798

IUPAC5-N-(2-ethoxyphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCCOc1ccccc1Nc1cnnc(NCc2ccccc2F)n1
InChIInChI=1S/C18H18FN5O/c1-2-25-16-10-6-5-9-15(16)22-17-12-21-24-18(23-17)20-11-13-7-3-4-8-14(13)19/h3-10,12H,2,11H2,1H3,(H2,20,22,23,24)
InChIKeyLTXYOWXDSRFXMF-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.77
Rot. Bonds7

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

5-N-(2-ethoxyphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112949798) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is 5-N-(2-ethoxyphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2-ethoxyphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112949798
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name5-N-(2-ethoxyphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCCOc1ccccc1Nc1cnnc(NCc2ccccc2F)n1
InChIInChI=1S/C18H18FN5O/c1-2-25-16-10-6-5-9-15(16)22-17-12-21-24-18(23-17)20-11-13-7-3-4-8-14(13)19/h3-10,12H,2,11H2,1H3,(H2,20,22,23,24)
InChIKeyLTXYOWXDSRFXMF-UHFFFAOYSA-N
XLogP3.77
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-(2-ethoxyphenyl)-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938622
3-N-[(4-chlorophenyl)methyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950686
5-N-(3-chloro-2-methylphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949785
3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956258
3-N-(4-chlorophenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966082
5-N-(2-ethoxyphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954508
5-N-(2,4-difluorophenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951001
3-N-cyclohexyl-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112942495
5-N-(2,3-dichlorophenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967553
5-N-(4-tert-butylphenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112965281
3-N-(3-chloro-2-methylphenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966212
3-N-[(2-fluorophenyl)methyl]-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112949746

Frequently Asked Questions

What is the IUPAC name of 5-N-(2-ethoxyphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2-ethoxyphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112949798) is 5-N-(2-ethoxyphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2-ethoxyphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2-ethoxyphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine is CCOc1ccccc1Nc1cnnc(NCc2ccccc2F)n1.
What is the InChIKey of 5-N-(2-ethoxyphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is LTXYOWXDSRFXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-2-25-16-10-6-5-9-15(16)22-17-12-21-24-18(23-17)20-11-13-7-3-4-8-14(13)19/h3-10,12H,2,11H2,1H3,(H2,20,22,23,24).
What are the key properties of 5-N-(2-ethoxyphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
5-N-(2-ethoxyphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 339.37 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-ethoxyphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112949798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).