[4-(2-methoxyethyl)-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]methanamine

C12H13F3N4O — CID 115943970

IUPAC[4-(2-methoxyethyl)-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]methanamine
SMILESCOCCn1c(CN)nnc1-c1c(F)cc(F)cc1F
InChIInChI=1S/C12H13F3N4O/c1-20-3-2-19-10(6-16)17-18-12(19)11-8(14)4-7(13)5-9(11)15/h4-5H,2-3,6,16H2,1H3
InChIKeyZBIZTKNBSZRDLN-UHFFFAOYSA-N
MW286.26 g/mol
LogP1.47
Rot. Bonds5

About [4-(2-methoxyethyl)-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]methanamine

[4-(2-methoxyethyl)-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 115943970) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is [4-(2-methoxyethyl)-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-(2-methoxyethyl)-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID115943970
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name[4-(2-methoxyethyl)-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]methanamine
SMILESCOCCn1c(CN)nnc1-c1c(F)cc(F)cc1F
InChIInChI=1S/C12H13F3N4O/c1-20-3-2-19-10(6-16)17-18-12(19)11-8(14)4-7(13)5-9(11)15/h4-5H,2-3,6,16H2,1H3
InChIKeyZBIZTKNBSZRDLN-UHFFFAOYSA-N
XLogP1.47
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592799
[5-(2-chloro-4-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 106864708
[5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592875
[5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 115943948
[4-(2-methoxyethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592777
[4-(2-methoxyethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592780
[5-(3-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 115396004
[4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115943926
3-(chloromethyl)-5-(2-fluoro-4-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 102885859
[4-(2-methoxyethyl)-5-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]methanamine
CID 115943942
3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397456
[5-(3-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 112593704

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethyl)-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-(2-methoxyethyl)-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]methanamine (CID 115943970) is [4-(2-methoxyethyl)-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-(2-methoxyethyl)-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-(2-methoxyethyl)-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]methanamine is COCCn1c(CN)nnc1-c1c(F)cc(F)cc1F.
What is the InChIKey of [4-(2-methoxyethyl)-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is ZBIZTKNBSZRDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c1-20-3-2-19-10(6-16)17-18-12(19)11-8(14)4-7(13)5-9(11)15/h4-5H,2-3,6,16H2,1H3.
What are the key properties of [4-(2-methoxyethyl)-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]methanamine?
[4-(2-methoxyethyl)-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 286.26 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethyl)-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 115943970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).