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

C12H15FN4 — CID 63329024

IUPACN-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1cccc(F)c1
InChIInChI=1S/C12H15FN4/c1-17-9-15-16-12(17)5-6-14-8-10-3-2-4-11(13)7-10/h2-4,7,9,14H,5-6,8H2,1H3
InChIKeyFUAPRAKNJTUKPY-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.29
Rot. Bonds5

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

N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 63329024) has the molecular formula C12H15FN4 and a molecular weight of 234.28 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID63329024
Molecular FormulaC12H15FN4
Molecular Weight234.28 g/mol
Exact Mass234.13
IUPAC NameN-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1cccc(F)c1
InChIInChI=1S/C12H15FN4/c1-17-9-15-16-12(17)5-6-14-8-10-3-2-4-11(13)7-10/h2-4,7,9,14H,5-6,8H2,1H3
InChIKeyFUAPRAKNJTUKPY-UHFFFAOYSA-N
XLogP1.29
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.29
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-[(4-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63328885
N-[(2,5-difluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332710
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 115350611
N-[(3-bromo-4-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 113365432
N-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63329248
N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 112652052
N-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63328712
2-(4-methyl-1,2,4-triazol-3-yl)-N-(pyrimidin-5-ylmethyl)ethanamine
CID 63332413
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(3-phenylphenyl)methanamine
CID 47059707
5-fluoro-N'-hydroxy-2-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide
CID 77028697
2-(4-methyl-1,2,4-triazol-3-yl)-N-(naphthalen-1-ylmethyl)ethanamine
CID 63328798
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332725

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 63329024) is N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is Cn1cnnc1CCNCc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is FUAPRAKNJTUKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4/c1-17-9-15-16-12(17)5-6-14-8-10-3-2-4-11(13)7-10/h2-4,7,9,14H,5-6,8H2,1H3.
What are the key properties of N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 234.28 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 63329024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).