1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

C10H13F3N4O3 — CID 102642856

IUPAC1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCN2CCOCC2)c1C(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c11-10(12,13)8-7(9(18)19)14-15-17(8)2-1-16-3-5-20-6-4-16/h1-6H2,(H,18,19)
InChIKeyYBXFGMJTYVKMMV-UHFFFAOYSA-N
MW294.23 g/mol
LogP0.33
Rot. Bonds4

About 1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642856) has the molecular formula C10H13F3N4O3 and a molecular weight of 294.23 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642856
Molecular FormulaC10H13F3N4O3
Molecular Weight294.23 g/mol
Exact Mass294.09
IUPAC Name1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCN2CCOCC2)c1C(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c11-10(12,13)8-7(9(18)19)14-15-17(8)2-1-16-3-5-20-6-4-16/h1-6H2,(H,18,19)
InChIKeyYBXFGMJTYVKMMV-UHFFFAOYSA-N
XLogP0.33
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642731
5-(2-aminoethyl)-1-(2-morpholin-4-ylethyl)triazole-4-carboxylic acid
CID 103119231
1-[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642707
5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 102644545
1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 66849727
1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642919
ethyl 5-methyl-1-(2-morpholin-4-ylethyl)triazole-4-carboxylate
CID 103105071
1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 114249970
methyl 5-ethyl-1-(2-morpholin-4-ylethyl)triazole-4-carboxylate
CID 103105920
1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 94942577
1-[[4-(hydroxymethyl)phenyl]methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642841
1-(2-hydroxy-2,3-dimethylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642787

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642856) is 1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(CCN2CCOCC2)c1C(F)(F)F.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is YBXFGMJTYVKMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3/c11-10(12,13)8-7(9(18)19)14-15-17(8)2-1-16-3-5-20-6-4-16/h1-6H2,(H,18,19).
What are the key properties of 1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 294.23 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).