N-[(2-fluoro-5-methylphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine

C13H17FN4 — CID 113254355

IUPACN-[(2-fluoro-5-methylphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCc1ccc(F)c(CNCCc2ncn(C)n2)c1
InChIInChI=1S/C13H17FN4/c1-10-3-4-12(14)11(7-10)8-15-6-5-13-16-9-18(2)17-13/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyYOKRAAAYFKLFGE-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.59
Rot. Bonds5

About N-[(2-fluoro-5-methylphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine

N-[(2-fluoro-5-methylphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 113254355) has the molecular formula C13H17FN4 and a molecular weight of 248.31 g/mol. Its IUPAC name is N-[(2-fluoro-5-methylphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-fluoro-5-methylphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID113254355
Molecular FormulaC13H17FN4
Molecular Weight248.31 g/mol
Exact Mass248.14
IUPAC NameN-[(2-fluoro-5-methylphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCc1ccc(F)c(CNCCc2ncn(C)n2)c1
InChIInChI=1S/C13H17FN4/c1-10-3-4-12(14)11(7-10)8-15-6-5-13-16-9-18(2)17-13/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyYOKRAAAYFKLFGE-UHFFFAOYSA-N
XLogP1.59
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluoro-5-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694469
N-[(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 61033992
2-methyl-6-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol
CID 112554978
N-[(2,5-difluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332710
N-[(2-bromo-5-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
CID 80682321
N-[(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 61033867
3-[(2-fluoro-5-methylphenyl)methylamino]propan-1-ol
CID 115632162
N-[(2-fluoro-5-methylphenyl)methyl]pentan-1-amine
CID 115632172
1-(2,5-difluorophenyl)-N-[(2-methyltetrazol-5-yl)methyl]methanamine
CID 107042414
1-(4-fluoro-3-methylphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884423
4-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine
CID 80689575
N'-ethyl-N-[(2-fluoro-5-methylphenyl)methyl]-N'-propylethane-1,2-diamine
CID 103720816

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-5-methylphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(2-fluoro-5-methylphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine (CID 113254355) is N-[(2-fluoro-5-methylphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(2-fluoro-5-methylphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(2-fluoro-5-methylphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine is Cc1ccc(F)c(CNCCc2ncn(C)n2)c1.
What is the InChIKey of N-[(2-fluoro-5-methylphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is YOKRAAAYFKLFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-10-3-4-12(14)11(7-10)8-15-6-5-13-16-9-18(2)17-13/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of N-[(2-fluoro-5-methylphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(2-fluoro-5-methylphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 248.31 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-5-methylphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 113254355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).