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

C10H11F3N4O4 — CID 94942572

IUPAC1-(2-morpholin-4-yl-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC(=O)N2CCOCC2)c1C(F)(F)F
InChIInChI=1S/C10H11F3N4O4/c11-10(12,13)8-7(9(19)20)14-15-17(8)5-6(18)16-1-3-21-4-2-16/h1-5H2,(H,19,20)
InChIKeyLMSDOBLOCZAEDT-UHFFFAOYSA-N
MW308.22 g/mol
LogP-0.15
Rot. Bonds3

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

1-(2-morpholin-4-yl-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 94942572) has the molecular formula C10H11F3N4O4 and a molecular weight of 308.22 g/mol. Its IUPAC name is 1-(2-morpholin-4-yl-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-morpholin-4-yl-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID94942572
Molecular FormulaC10H11F3N4O4
Molecular Weight308.22 g/mol
Exact Mass308.07
IUPAC Name1-(2-morpholin-4-yl-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC(=O)N2CCOCC2)c1C(F)(F)F
InChIInChI=1S/C10H11F3N4O4/c11-10(12,13)8-7(9(19)20)14-15-17(8)5-6(18)16-1-3-21-4-2-16/h1-5H2,(H,19,20)
InChIKeyLMSDOBLOCZAEDT-UHFFFAOYSA-N
XLogP-0.15
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-yl-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-morpholin-4-yl-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 94942572) is 1-(2-morpholin-4-yl-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-morpholin-4-yl-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-morpholin-4-yl-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(CC(=O)N2CCOCC2)c1C(F)(F)F.
What is the InChIKey of 1-(2-morpholin-4-yl-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is LMSDOBLOCZAEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O4/c11-10(12,13)8-7(9(19)20)14-15-17(8)5-6(18)16-1-3-21-4-2-16/h1-5H2,(H,19,20).
What are the key properties of 1-(2-morpholin-4-yl-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-(2-morpholin-4-yl-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 308.22 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-yl-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94942572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).