5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid

C11H15F3N4O4 — CID 103120548

IUPAC5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1c(C(=O)O)nnn1CC(F)(F)F
InChIInChI=1S/C11H15F3N4O4/c1-10(2,3)22-9(21)15-4-6-7(8(19)20)16-17-18(6)5-11(12,13)14/h4-5H2,1-3H3,(H,15,21)(H,19,20)
InChIKeyYAFSTUMIVGZAFX-UHFFFAOYSA-N
MW324.26 g/mol
LogP1.56
Rot. Bonds4

About 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid

5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid (PubChem CID 103120548) has the molecular formula C11H15F3N4O4 and a molecular weight of 324.26 g/mol. Its IUPAC name is 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
PubChem CID103120548
Molecular FormulaC11H15F3N4O4
Molecular Weight324.26 g/mol
Exact Mass324.10
IUPAC Name5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1c(C(=O)O)nnn1CC(F)(F)F
InChIInChI=1S/C11H15F3N4O4/c1-10(2,3)22-9(21)15-4-6-7(8(19)20)16-17-18(6)5-11(12,13)14/h4-5H2,1-3H3,(H,15,21)(H,19,20)
InChIKeyYAFSTUMIVGZAFX-UHFFFAOYSA-N
XLogP1.56
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid (CID 103120548) is 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid is CC(C)(C)OC(=O)NCc1c(C(=O)O)nnn1CC(F)(F)F.
What is the InChIKey of 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid?
The InChIKey is YAFSTUMIVGZAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O4/c1-10(2,3)22-9(21)15-4-6-7(8(19)20)16-17-18(6)5-11(12,13)14/h4-5H2,1-3H3,(H,15,21)(H,19,20).
What are the key properties of 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid?
5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid has a molecular weight of 324.26 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103120548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).