5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid

C12H17F3N4O4 — CID 103120470

IUPAC5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1c(C(=O)O)nnn1CCC(F)(F)F
InChIInChI=1S/C12H17F3N4O4/c1-11(2,3)23-10(22)16-6-7-8(9(20)21)17-18-19(7)5-4-12(13,14)15/h4-6H2,1-3H3,(H,16,22)(H,20,21)
InChIKeyFYCCSRSGCSGETL-UHFFFAOYSA-N
MW338.29 g/mol
LogP1.95
Rot. Bonds5

About 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid

5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid (PubChem CID 103120470) has the molecular formula C12H17F3N4O4 and a molecular weight of 338.29 g/mol. Its IUPAC name is 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
PubChem CID103120470
Molecular FormulaC12H17F3N4O4
Molecular Weight338.29 g/mol
Exact Mass338.12
IUPAC Name5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1c(C(=O)O)nnn1CCC(F)(F)F
InChIInChI=1S/C12H17F3N4O4/c1-11(2,3)23-10(22)16-6-7-8(9(20)21)17-18-19(7)5-4-12(13,14)15/h4-6H2,1-3H3,(H,16,22)(H,20,21)
InChIKeyFYCCSRSGCSGETL-UHFFFAOYSA-N
XLogP1.95
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 51.95
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-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid?
The IUPAC name of 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid (CID 103120470) is 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid is CC(C)(C)OC(=O)NCc1c(C(=O)O)nnn1CCC(F)(F)F.
What is the InChIKey of 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid?
The InChIKey is FYCCSRSGCSGETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O4/c1-11(2,3)23-10(22)16-6-7-8(9(20)21)17-18-19(7)5-4-12(13,14)15/h4-6H2,1-3H3,(H,16,22)(H,20,21).
What are the key properties of 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid?
5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid has a molecular weight of 338.29 g/mol, XLogP of 1.95, 5 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-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103120470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).