2-(4-ethyl-1,2,4-triazol-3-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine

C16H19FN6 — CID 46988074

IUPAC2-(4-ethyl-1,2,4-triazol-3-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine
SMILESCCn1cnnc1CCNCc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C16H19FN6/c1-2-23-11-20-21-15(23)7-8-18-9-13-10-19-22-16(13)12-3-5-14(17)6-4-12/h3-6,10-11,18H,2,7-9H2,1H3,(H,19,22)
InChIKeyBVJOYVHLDNGPRQ-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.16
Rot. Bonds7

About 2-(4-ethyl-1,2,4-triazol-3-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine

2-(4-ethyl-1,2,4-triazol-3-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine (PubChem CID 46988074) has the molecular formula C16H19FN6 and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-(4-ethyl-1,2,4-triazol-3-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(4-ethyl-1,2,4-triazol-3-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine
PubChem CID46988074
Molecular FormulaC16H19FN6
Molecular Weight314.37 g/mol
Exact Mass314.17
IUPAC Name2-(4-ethyl-1,2,4-triazol-3-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine
SMILESCCn1cnnc1CCNCc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C16H19FN6/c1-2-23-11-20-21-15(23)7-8-18-9-13-10-19-22-16(13)12-3-5-14(17)6-4-12/h3-6,10-11,18H,2,7-9H2,1H3,(H,19,22)
InChIKeyBVJOYVHLDNGPRQ-UHFFFAOYSA-N
XLogP2.16
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Pyrazole 79
CID 23647348
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 24949402
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methylpyrimidine-2,4-diamine
CID 24949403
N-[(3-biphenyl-4-yl-1H-pyrazol-4-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]propan-2-amine
CID 16191787
N4-(5-cyclopropyl-1H-pyrazol-3-yl)-N2-[2-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 70691734
3-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazole
CID 145966280
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine
CID 155519760
1-[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine
CID 16188766
N-[(E)-(3-phenyl-1H-pyrazol-4-yl)methylidene]-4H-1,2,4-triazol-4-amine
CID 135457579
[4-(Imidazol-1-ylmethyl)phenyl]methyl-[(5-phenyl-1H-pyrazol-4-yl)methyl]azanium
CID 52175011
4-[4-(2-fluorobenzyl)-5-methyl-4H-1,2,4-triazol-3-yl]-1-methyl-1H-pyrazol-5-amine
CID 1477785
1-[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylmethanamine
CID 16189061

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-1,2,4-triazol-3-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-(4-ethyl-1,2,4-triazol-3-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine (CID 46988074) is 2-(4-ethyl-1,2,4-triazol-3-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-(4-ethyl-1,2,4-triazol-3-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-(4-ethyl-1,2,4-triazol-3-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine is CCn1cnnc1CCNCc1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-ethyl-1,2,4-triazol-3-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
The InChIKey is BVJOYVHLDNGPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6/c1-2-23-11-20-21-15(23)7-8-18-9-13-10-19-22-16(13)12-3-5-14(17)6-4-12/h3-6,10-11,18H,2,7-9H2,1H3,(H,19,22).
What are the key properties of 2-(4-ethyl-1,2,4-triazol-3-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
2-(4-ethyl-1,2,4-triazol-3-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine has a molecular weight of 314.37 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-1,2,4-triazol-3-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 46988074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).