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

C17H16FN5O — CID 647546

IUPAC1-[1-(2-fluorophenyl)ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
SMILESCC(c1ccccc1F)n1cc(C(=O)NCc2ccncc2)nn1
InChIInChI=1S/C17H16FN5O/c1-12(14-4-2-3-5-15(14)18)23-11-16(21-22-23)17(24)20-10-13-6-8-19-9-7-13/h2-9,11-12H,10H2,1H3,(H,20,24)
InChIKeyAHCPUFSDLGPMEN-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.35
Rot. Bonds5

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

1-[1-(2-fluorophenyl)ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide (PubChem CID 647546) has the molecular formula C17H16FN5O and a molecular weight of 325.35 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
PubChem CID647546
Molecular FormulaC17H16FN5O
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC Name1-[1-(2-fluorophenyl)ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
SMILESCC(c1ccccc1F)n1cc(C(=O)NCc2ccncc2)nn1
InChIInChI=1S/C17H16FN5O/c1-12(14-4-2-3-5-15(14)18)23-11-16(21-22-23)17(24)20-10-13-6-8-19-9-7-13/h2-9,11-12H,10H2,1H3,(H,20,24)
InChIKeyAHCPUFSDLGPMEN-UHFFFAOYSA-N
XLogP2.35
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[1-(2-fluorophenyl)ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide (CID 647546) is 1-[1-(2-fluorophenyl)ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[1-(2-fluorophenyl)ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[1-(2-fluorophenyl)ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide is CC(c1ccccc1F)n1cc(C(=O)NCc2ccncc2)nn1.
What is the InChIKey of 1-[1-(2-fluorophenyl)ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
The InChIKey is AHCPUFSDLGPMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O/c1-12(14-4-2-3-5-15(14)18)23-11-16(21-22-23)17(24)20-10-13-6-8-19-9-7-13/h2-9,11-12H,10H2,1H3,(H,20,24).
What are the key properties of 1-[1-(2-fluorophenyl)ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
1-[1-(2-fluorophenyl)ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide has a molecular weight of 325.35 g/mol, XLogP of 2.35, 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-(pyridin-4-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 647546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).