methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate

C10H14F3N5O3 — CID 103118350

IUPACmethyl 5-(2-aminoethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC(=O)NCC(F)(F)F)c1CCN
InChIInChI=1S/C10H14F3N5O3/c1-21-9(20)8-6(2-3-14)18(17-16-8)4-7(19)15-5-10(11,12)13/h2-5,14H2,1H3,(H,15,19)
InChIKeyRVAPJHSDFMSLAM-UHFFFAOYSA-N
MW309.25 g/mol
LogP-0.76
Rot. Bonds6

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

methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate (PubChem CID 103118350) has the molecular formula C10H14F3N5O3 and a molecular weight of 309.25 g/mol. Its IUPAC name is methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-aminoethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate
PubChem CID103118350
Molecular FormulaC10H14F3N5O3
Molecular Weight309.25 g/mol
Exact Mass309.10
IUPAC Namemethyl 5-(2-aminoethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC(=O)NCC(F)(F)F)c1CCN
InChIInChI=1S/C10H14F3N5O3/c1-21-9(20)8-6(2-3-14)18(17-16-8)4-7(19)15-5-10(11,12)13/h2-5,14H2,1H3,(H,15,19)
InChIKeyRVAPJHSDFMSLAM-UHFFFAOYSA-N
XLogP-0.76
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate (CID 103118350) is methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate is COC(=O)c1nnn(CC(=O)NCC(F)(F)F)c1CCN.
What is the InChIKey of methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate?
The InChIKey is RVAPJHSDFMSLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5O3/c1-21-9(20)8-6(2-3-14)18(17-16-8)4-7(19)15-5-10(11,12)13/h2-5,14H2,1H3,(H,15,19).
What are the key properties of methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate?
methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate has a molecular weight of 309.25 g/mol, XLogP of -0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 103118350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).