ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate

C12H20N4O4 — CID 126666038

IUPACethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1n[nH]c(CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H20N4O4/c1-5-19-10(17)6-8-14-9(16-15-8)7-13-11(18)20-12(2,3)4/h5-7H2,1-4H3,(H,13,18)(H,14,15,16)
InChIKeyDZDYXJFGLUBVIZ-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.94
Rot. Bonds5

About ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate

ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate (PubChem CID 126666038) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate
PubChem CID126666038
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Nameethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1n[nH]c(CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H20N4O4/c1-5-19-10(17)6-8-14-9(16-15-8)7-13-11(18)20-12(2,3)4/h5-7H2,1-4H3,(H,13,18)(H,14,15,16)
InChIKeyDZDYXJFGLUBVIZ-UHFFFAOYSA-N
XLogP0.94
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate with MolForge

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Related Compounds

tert-butyl N-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
CID 66486695
2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]ethyl formate
CID 174680348
tert-butyl N-[2-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]ethyl]carbamate
CID 66486680
tert-butyl N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate
CID 71124077
tert-butyl N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate;ethyl 4-(trifluoromethyl)benzenecarboximidate
CID 175943383
ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-triazole-4-carboxylate
CID 103121222
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
tert-butyl N-[[3-(4-acetamidophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
CID 71873191
ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazole-5-carboxylate
CID 50742305
ethyl 2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyacetate
CID 87219615
ethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2H-triazole-4-carbonyl]amino]acetate
CID 139600010
ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate
CID 114704301

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate (CID 126666038) is ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1n[nH]c(CNC(=O)OC(C)(C)C)n1.
What is the InChIKey of ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate?
The InChIKey is DZDYXJFGLUBVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-5-19-10(17)6-8-14-9(16-15-8)7-13-11(18)20-12(2,3)4/h5-7H2,1-4H3,(H,13,18)(H,14,15,16).
What are the key properties of ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate?
ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate has a molecular weight of 284.32 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 126666038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).