methyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate

C11H15F3N4O3 — CID 102643949

IUPACmethyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC(=O)NCC(F)(F)F)c1C(C)C
InChIInChI=1S/C11H15F3N4O3/c1-6(2)9-8(10(20)21-3)16-17-18(9)4-7(19)15-5-11(12,13)14/h6H,4-5H2,1-3H3,(H,15,19)
InChIKeyMKXBKBLSPZIYOE-UHFFFAOYSA-N
MW308.26 g/mol
LogP0.87
Rot. Bonds5

About methyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate

methyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate (PubChem CID 102643949) has the molecular formula C11H15F3N4O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is methyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate
PubChem CID102643949
Molecular FormulaC11H15F3N4O3
Molecular Weight308.26 g/mol
Exact Mass308.11
IUPAC Namemethyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC(=O)NCC(F)(F)F)c1C(C)C
InChIInChI=1S/C11H15F3N4O3/c1-6(2)9-8(10(20)21-3)16-17-18(9)4-7(19)15-5-11(12,13)14/h6H,4-5H2,1-3H3,(H,15,19)
InChIKeyMKXBKBLSPZIYOE-UHFFFAOYSA-N
XLogP0.87
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate (CID 102643949) is methyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate is COC(=O)c1nnn(CC(=O)NCC(F)(F)F)c1C(C)C.
What is the InChIKey of methyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is MKXBKBLSPZIYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O3/c1-6(2)9-8(10(20)21-3)16-17-18(9)4-7(19)15-5-11(12,13)14/h6H,4-5H2,1-3H3,(H,15,19).
What are the key properties of methyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate?
methyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 308.26 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 102643949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).