3-N-(2,6-difluorophenyl)-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine

C12H13F2N5O — CID 112943475

IUPAC3-N-(2,6-difluorophenyl)-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
SMILESCOCCNc1cnnc(Nc2c(F)cccc2F)n1
InChIInChI=1S/C12H13F2N5O/c1-20-6-5-15-10-7-16-19-12(17-10)18-11-8(13)3-2-4-9(11)14/h2-4,7H,5-6H2,1H3,(H2,15,17,18,19)
InChIKeyUOXIHWIQLIEYKU-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.95
Rot. Bonds6

About 3-N-(2,6-difluorophenyl)-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine

3-N-(2,6-difluorophenyl)-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112943475) has the molecular formula C12H13F2N5O and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-N-(2,6-difluorophenyl)-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,6-difluorophenyl)-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112943475
Molecular FormulaC12H13F2N5O
Molecular Weight281.27 g/mol
Exact Mass281.11
IUPAC Name3-N-(2,6-difluorophenyl)-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
SMILESCOCCNc1cnnc(Nc2c(F)cccc2F)n1
InChIInChI=1S/C12H13F2N5O/c1-20-6-5-15-10-7-16-19-12(17-10)18-11-8(13)3-2-4-9(11)14/h2-4,7H,5-6H2,1H3,(H2,15,17,18,19)
InChIKeyUOXIHWIQLIEYKU-UHFFFAOYSA-N
XLogP1.95
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-N-(2-methoxyethyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112943370
3-N-(2-ethyl-6-methylphenyl)-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112943386
3-N-(2,6-difluorophenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953498
3-N-(2,6-difluorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958542
5-N-(2,6-dimethylphenyl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112943567
5-N-(2-methoxyethyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943387
2-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112943470
3-N-(2-methoxyethyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112943506
5-N-(3-bromo-4-methylphenyl)-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967040
5-N-cyclopropyl-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112939280
3-N-(2-methoxyethyl)-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943558
5-N-(2,6-difluorophenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945768

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,6-difluorophenyl)-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2,6-difluorophenyl)-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine (CID 112943475) is 3-N-(2,6-difluorophenyl)-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2,6-difluorophenyl)-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2,6-difluorophenyl)-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine is COCCNc1cnnc(Nc2c(F)cccc2F)n1.
What is the InChIKey of 3-N-(2,6-difluorophenyl)-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is UOXIHWIQLIEYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N5O/c1-20-6-5-15-10-7-16-19-12(17-10)18-11-8(13)3-2-4-9(11)14/h2-4,7H,5-6H2,1H3,(H2,15,17,18,19).
What are the key properties of 3-N-(2,6-difluorophenyl)-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine?
3-N-(2,6-difluorophenyl)-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 281.27 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,6-difluorophenyl)-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112943475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).