ethyl 1-(2,2-difluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate

C13H20F2N4O4 — CID 103121225

IUPACethyl 1-(2,2-difluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(F)F)c1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H20F2N4O4/c1-5-22-11(20)10-8(19(18-17-10)7-9(14)15)6-16-12(21)23-13(2,3)4/h9H,5-7H2,1-4H3,(H,16,21)
InChIKeyKSNVYJJURCJCRQ-UHFFFAOYSA-N
MW334.32 g/mol
LogP1.74
Rot. Bonds6

About ethyl 1-(2,2-difluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate

ethyl 1-(2,2-difluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate (PubChem CID 103121225) has the molecular formula C13H20F2N4O4 and a molecular weight of 334.32 g/mol. Its IUPAC name is ethyl 1-(2,2-difluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,2-difluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate
PubChem CID103121225
Molecular FormulaC13H20F2N4O4
Molecular Weight334.32 g/mol
Exact Mass334.15
IUPAC Nameethyl 1-(2,2-difluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(F)F)c1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H20F2N4O4/c1-5-22-11(20)10-8(19(18-17-10)7-9(14)15)6-16-12(21)23-13(2,3)4/h9H,5-7H2,1-4H3,(H,16,21)
InChIKeyKSNVYJJURCJCRQ-UHFFFAOYSA-N
XLogP1.74
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,2-difluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-(2,2-difluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate (CID 103121225) is ethyl 1-(2,2-difluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,2-difluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2,2-difluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(CC(F)F)c1CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 1-(2,2-difluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate?
The InChIKey is KSNVYJJURCJCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4O4/c1-5-22-11(20)10-8(19(18-17-10)7-9(14)15)6-16-12(21)23-13(2,3)4/h9H,5-7H2,1-4H3,(H,16,21).
What are the key properties of ethyl 1-(2,2-difluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate?
ethyl 1-(2,2-difluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate has a molecular weight of 334.32 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,2-difluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate is sourced from PubChem (CID 103121225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).