N-[(2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide

C23H20FN5O2 — CID 53123572

IUPACN-[(2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1nnn(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C23H20FN5O2/c1-2-31-20-6-4-3-5-17(20)15-26-23(30)21-22(16-11-13-25-14-12-16)29(28-27-21)19-9-7-18(24)8-10-19/h3-14H,2,15H2,1H3,(H,26,30)
InChIKeyWGXXTBPBAKIUHG-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.80
Rot. Bonds7

About N-[(2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide

N-[(2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide (PubChem CID 53123572) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide
PubChem CID53123572
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC NameN-[(2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1nnn(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C23H20FN5O2/c1-2-31-20-6-4-3-5-17(20)15-26-23(30)21-22(16-11-13-25-14-12-16)29(28-27-21)19-9-7-18(24)8-10-19/h3-14H,2,15H2,1H3,(H,26,30)
InChIKeyWGXXTBPBAKIUHG-UHFFFAOYSA-N
XLogP3.80
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 122172046
N-butyl-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53036920
1-(4-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858206
N-benzyl-1-(4-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53123710
N-[(2,4-difluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53123691
1-(4-fluorophenyl)-5-pyridin-4-yl-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
CID 53123571
1-(4-ethoxyphenyl)-N-[(1R)-1-phenylethyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 95091553
1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 53123619
1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yl-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
CID 53123737
N-[(2-ethoxyphenyl)methyl]-2,5-difluorobenzamide
CID 71822129
1-[(2-ethoxyphenyl)methyl]-3-(pyridin-4-ylmethyl)urea
CID 60569628
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-phenyl-5-pyridin-4-yltriazole-4-carboxamide
CID 53123513

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide (CID 53123572) is N-[(2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide is CCOc1ccccc1CNC(=O)c1nnn(-c2ccc(F)cc2)c1-c1ccncc1.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide?
The InChIKey is WGXXTBPBAKIUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-2-31-20-6-4-3-5-17(20)15-26-23(30)21-22(16-11-13-25-14-12-16)29(28-27-21)19-9-7-18(24)8-10-19/h3-14H,2,15H2,1H3,(H,26,30).
What are the key properties of N-[(2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide?
N-[(2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide has a molecular weight of 417.44 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 53123572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).