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

C11H17FN4O4 — CID 103120875

IUPAC1-(2-fluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1c(C(=O)O)nnn1CCF
InChIInChI=1S/C11H17FN4O4/c1-11(2,3)20-10(19)13-6-7-8(9(17)18)14-15-16(7)5-4-12/h4-6H2,1-3H3,(H,13,19)(H,17,18)
InChIKeyGUXLSNLMFDFKRN-UHFFFAOYSA-N
MW288.28 g/mol
LogP0.97
Rot. Bonds5

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

1-(2-fluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid (PubChem CID 103120875) has the molecular formula C11H17FN4O4 and a molecular weight of 288.28 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid
PubChem CID103120875
Molecular FormulaC11H17FN4O4
Molecular Weight288.28 g/mol
Exact Mass288.12
IUPAC Name1-(2-fluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1c(C(=O)O)nnn1CCF
InChIInChI=1S/C11H17FN4O4/c1-11(2,3)20-10(19)13-6-7-8(9(17)18)14-15-16(7)5-4-12/h4-6H2,1-3H3,(H,13,19)(H,17,18)
InChIKeyGUXLSNLMFDFKRN-UHFFFAOYSA-N
XLogP0.97
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-(2-fluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid (CID 103120875) is 1-(2-fluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-fluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-fluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid is CC(C)(C)OC(=O)NCc1c(C(=O)O)nnn1CCF.
What is the InChIKey of 1-(2-fluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid?
The InChIKey is GUXLSNLMFDFKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN4O4/c1-11(2,3)20-10(19)13-6-7-8(9(17)18)14-15-16(7)5-4-12/h4-6H2,1-3H3,(H,13,19)(H,17,18).
What are the key properties of 1-(2-fluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid?
1-(2-fluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid has a molecular weight of 288.28 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103120875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).