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

C11H13FN4 — CID 115595738

IUPACN-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine
SMILESFc1ccc(CNCCn2cncn2)cc1
InChIInChI=1S/C11H13FN4/c12-11-3-1-10(2-4-11)7-13-5-6-16-9-14-8-15-16/h1-4,8-9,13H,5-7H2
InChIKeyUEBMRNFLXVAYML-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.21
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine (PubChem CID 115595738) has the molecular formula C11H13FN4 and a molecular weight of 220.25 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine
PubChem CID115595738
Molecular FormulaC11H13FN4
Molecular Weight220.25 g/mol
Exact Mass220.11
IUPAC NameN-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine
SMILESFc1ccc(CNCCn2cncn2)cc1
InChIInChI=1S/C11H13FN4/c12-11-3-1-10(2-4-11)7-13-5-6-16-9-14-8-15-16/h1-4,8-9,13H,5-7H2
InChIKeyUEBMRNFLXVAYML-UHFFFAOYSA-N
XLogP1.21
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.21
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

2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine
CID 50987387
bis[(4-fluorophenyl)methyl]-(1,2,4-triazol-1-ylmethyl)silane
CID 123325239
N-[(2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine;hydrochloride
CID 115595731
bis(4-fluorophenyl)-methyl-[2-(1,2,4-triazol-1-yl)ethyl]silane
CID 154489904
(4-fluorophenyl)methyl-(1,2,4-triazol-1-ylmethyl)silane
CID 150513747
3-fluoro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline
CID 62564168
N-[(4-fluorophenyl)methyl]-4-pyrazol-1-ylbutan-1-amine
CID 155449267
N-[(4-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155304
1-(4-fluorophenyl)-N-(pyrimidin-5-ylmethyl)methanamine
CID 62759131
(3R)-3-(4-fluorophenyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 125131139
N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730059
4-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline
CID 62562427

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine (CID 115595738) is N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine is Fc1ccc(CNCCn2cncn2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine?
The InChIKey is UEBMRNFLXVAYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4/c12-11-3-1-10(2-4-11)7-13-5-6-16-9-14-8-15-16/h1-4,8-9,13H,5-7H2.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine?
N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine has a molecular weight of 220.25 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine is sourced from PubChem (CID 115595738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).