1-[1-(2-fluorophenyl)ethyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide

C17H19FN6O — CID 3231013

IUPAC1-[1-(2-fluorophenyl)ethyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide
SMILESCC(c1ccccc1F)n1cc(C(=O)NCCCn2ccnc2)nn1
InChIInChI=1S/C17H19FN6O/c1-13(14-5-2-3-6-15(14)18)24-11-16(21-22-24)17(25)20-7-4-9-23-10-8-19-12-23/h2-3,5-6,8,10-13H,4,7,9H2,1H3,(H,20,25)
InChIKeyRTVXTXYUNUCADF-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.04
Rot. Bonds7

About 1-[1-(2-fluorophenyl)ethyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide

1-[1-(2-fluorophenyl)ethyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide (PubChem CID 3231013) has the molecular formula C17H19FN6O and a molecular weight of 342.38 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)ethyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)ethyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide
PubChem CID3231013
Molecular FormulaC17H19FN6O
Molecular Weight342.38 g/mol
Exact Mass342.16
IUPAC Name1-[1-(2-fluorophenyl)ethyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide
SMILESCC(c1ccccc1F)n1cc(C(=O)NCCCn2ccnc2)nn1
InChIInChI=1S/C17H19FN6O/c1-13(14-5-2-3-6-15(14)18)24-11-16(21-22-24)17(25)20-7-4-9-23-10-8-19-12-23/h2-3,5-6,8,10-13H,4,7,9H2,1H3,(H,20,25)
InChIKeyRTVXTXYUNUCADF-UHFFFAOYSA-N
XLogP2.04
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)ethyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-[1-(2-fluorophenyl)ethyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide (CID 3231013) is 1-[1-(2-fluorophenyl)ethyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[1-(2-fluorophenyl)ethyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-[1-(2-fluorophenyl)ethyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide is CC(c1ccccc1F)n1cc(C(=O)NCCCn2ccnc2)nn1.
What is the InChIKey of 1-[1-(2-fluorophenyl)ethyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide?
The InChIKey is RTVXTXYUNUCADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O/c1-13(14-5-2-3-6-15(14)18)24-11-16(21-22-24)17(25)20-7-4-9-23-10-8-19-12-23/h2-3,5-6,8,10-13H,4,7,9H2,1H3,(H,20,25).
What are the key properties of 1-[1-(2-fluorophenyl)ethyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide?
1-[1-(2-fluorophenyl)ethyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide has a molecular weight of 342.38 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)ethyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 3231013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).