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

C13H17FN4 — CID 105374772

IUPACN-[[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(Cc2cc(F)ccc2C)nn1
InChIInChI=1S/C13H17FN4/c1-3-15-7-13-9-18(17-16-13)8-11-6-12(14)5-4-10(11)2/h4-6,9,15H,3,7-8H2,1-2H3
InChIKeyYNYJIPBMEWJHDI-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.88
Rot. Bonds5

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

N-[[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]methyl]ethanamine (PubChem CID 105374772) has the molecular formula C13H17FN4 and a molecular weight of 248.30 g/mol. Its IUPAC name is N-[[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]methyl]ethanamine
PubChem CID105374772
Molecular FormulaC13H17FN4
Molecular Weight248.30 g/mol
Exact Mass248.14
IUPAC NameN-[[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(Cc2cc(F)ccc2C)nn1
InChIInChI=1S/C13H17FN4/c1-3-15-7-13-9-18(17-16-13)8-11-6-12(14)5-4-10(11)2/h4-6,9,15H,3,7-8H2,1-2H3
InChIKeyYNYJIPBMEWJHDI-UHFFFAOYSA-N
XLogP1.88
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 105375094
N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 63049129
N-[[1-[(4-fluoro-2-methylphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 114349953
4-(1-chloropropyl)-1-[(5-fluoro-2-methylphenyl)methyl]triazole
CID 105374826
[1-[(2,5-difluorophenyl)methyl]triazol-4-yl]methanol
CID 62399428
N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66193617
N-[[1-[(5-fluoroquinolin-8-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 66194468
N-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66191763
N-[[1-[2-(6-fluoro-2,3-dihydroindol-1-yl)ethyl]triazol-4-yl]methyl]ethanamine
CID 103503117
N-[[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-1-amine
CID 105375458
N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 106869351
2-amino-N-[[1-[(2,5-difluorophenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114778543

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]methyl]ethanamine (CID 105374772) is N-[[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]methyl]ethanamine is CCNCc1cn(Cc2cc(F)ccc2C)nn1.
What is the InChIKey of N-[[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]methyl]ethanamine?
The InChIKey is YNYJIPBMEWJHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-3-15-7-13-9-18(17-16-13)8-11-6-12(14)5-4-10(11)2/h4-6,9,15H,3,7-8H2,1-2H3.
What are the key properties of N-[[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]methyl]ethanamine?
N-[[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]methyl]ethanamine has a molecular weight of 248.30 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 105374772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).