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

C13H17FN4O — CID 104791809

IUPACN-[(2-fluoro-3-methoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCOc1cccc(CNCCc2nncn2C)c1F
InChIInChI=1S/C13H17FN4O/c1-18-9-16-17-12(18)6-7-15-8-10-4-3-5-11(19-2)13(10)14/h3-5,9,15H,6-8H2,1-2H3
InChIKeyFJGBGYURBGXLOH-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.30
Rot. Bonds6

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

N-[(2-fluoro-3-methoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 104791809) has the molecular formula C13H17FN4O and a molecular weight of 264.30 g/mol. Its IUPAC name is N-[(2-fluoro-3-methoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-fluoro-3-methoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID104791809
Molecular FormulaC13H17FN4O
Molecular Weight264.30 g/mol
Exact Mass264.14
IUPAC NameN-[(2-fluoro-3-methoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCOc1cccc(CNCCc2nncn2C)c1F
InChIInChI=1S/C13H17FN4O/c1-18-9-16-17-12(18)6-7-15-8-10-4-3-5-11(19-2)13(10)14/h3-5,9,15H,6-8H2,1-2H3
InChIKeyFJGBGYURBGXLOH-UHFFFAOYSA-N
XLogP1.30
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-fluoro-3-methoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(2-fluoro-3-methoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 104791809) is N-[(2-fluoro-3-methoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(2-fluoro-3-methoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(2-fluoro-3-methoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is COc1cccc(CNCCc2nncn2C)c1F.
What is the InChIKey of N-[(2-fluoro-3-methoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is FJGBGYURBGXLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O/c1-18-9-16-17-12(18)6-7-15-8-10-4-3-5-11(19-2)13(10)14/h3-5,9,15H,6-8H2,1-2H3.
What are the key properties of N-[(2-fluoro-3-methoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(2-fluoro-3-methoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 264.30 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-methoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 104791809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).