1-[1-(2-fluorophenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide

C16H19FN4O2 — CID 3231003

IUPAC1-[1-(2-fluorophenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
SMILESCC(c1ccccc1F)n1cc(C(=O)NCC2CCCO2)nn1
InChIInChI=1S/C16H19FN4O2/c1-11(13-6-2-3-7-14(13)17)21-10-15(19-20-21)16(22)18-9-12-5-4-8-23-12/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,18,22)
InChIKeyOBKNVRLFDXYTGX-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.94
Rot. Bonds5

About 1-[1-(2-fluorophenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide

1-[1-(2-fluorophenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide (PubChem CID 3231003) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
PubChem CID3231003
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name1-[1-(2-fluorophenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
SMILESCC(c1ccccc1F)n1cc(C(=O)NCC2CCCO2)nn1
InChIInChI=1S/C16H19FN4O2/c1-11(13-6-2-3-7-14(13)17)21-10-15(19-20-21)16(22)18-9-12-5-4-8-23-12/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,18,22)
InChIKeyOBKNVRLFDXYTGX-UHFFFAOYSA-N
XLogP1.94
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-Phenyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 648177
1-(2-Fluoro-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid [2-(4-ethyl-piperazin-1-yl)-ethyl]-amide
CID 649632
N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 6483908
ethyl (4R)-2-phenyl-3-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]triazole-4-carbonyl]-1,3-thiazolidine-4-carboxylate
CID 44448881
Ethyl 5-phenyl-1-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate
CID 164614683
US10344025, Example 121
CID 118640338
US10344025, Example 119
CID 118640553
US10344025, Example 120
CID 118640554
US10344025, Example 165
CID 118640565
1-cyclopropyl-N-{1-[1-(2-fluorophenyl)ethyl]azetidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
CID 132219952
1-cyclopropyl-N-{1-[1-(4-fluorophenyl)propyl]azetidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
CID 132219961
1-cyclopropyl-N-{1-[1-(2-fluorophenyl)propyl]azetidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
CID 132220039

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[1-(2-fluorophenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide (CID 3231003) is 1-[1-(2-fluorophenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[1-(2-fluorophenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[1-(2-fluorophenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide is CC(c1ccccc1F)n1cc(C(=O)NCC2CCCO2)nn1.
What is the InChIKey of 1-[1-(2-fluorophenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is OBKNVRLFDXYTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-11(13-6-2-3-7-14(13)17)21-10-15(19-20-21)16(22)18-9-12-5-4-8-23-12/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,18,22).
What are the key properties of 1-[1-(2-fluorophenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide?
1-[1-(2-fluorophenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 318.35 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 3231003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).