N-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]-2-methoxyethanamine

C13H17FN4O2 — CID 114841034

IUPACN-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(-c2ccc(F)c(OC)c2)nn1
InChIInChI=1S/C13H17FN4O2/c1-19-6-5-15-8-10-9-18(17-16-10)11-3-4-12(14)13(7-11)20-2/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyHWJNDFLLJLXKRN-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.15
Rot. Bonds7

About N-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 114841034) has the molecular formula C13H17FN4O2 and a molecular weight of 280.30 g/mol. Its IUPAC name is N-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID114841034
Molecular FormulaC13H17FN4O2
Molecular Weight280.30 g/mol
Exact Mass280.13
IUPAC NameN-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(-c2ccc(F)c(OC)c2)nn1
InChIInChI=1S/C13H17FN4O2/c1-19-6-5-15-8-10-9-18(17-16-10)11-3-4-12(14)13(7-11)20-2/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyHWJNDFLLJLXKRN-UHFFFAOYSA-N
XLogP1.15
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]-2-methoxyethanamine (CID 114841034) is N-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn(-c2ccc(F)c(OC)c2)nn1.
What is the InChIKey of N-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is HWJNDFLLJLXKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2/c1-19-6-5-15-8-10-9-18(17-16-10)11-3-4-12(14)13(7-11)20-2/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of N-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 280.30 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 114841034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).