ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-triazole-4-carboxylate

C11H18N4O4 — CID 103121222

IUPACethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H18N4O4/c1-5-18-9(16)8-7(13-15-14-8)6-12-10(17)19-11(2,3)4/h5-6H2,1-4H3,(H,12,17)(H,13,14,15)
InChIKeyAYBFIEULIKABCA-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.01
Rot. Bonds4

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

ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-triazole-4-carboxylate (PubChem CID 103121222) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-triazole-4-carboxylate
PubChem CID103121222
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Nameethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H18N4O4/c1-5-18-9(16)8-7(13-15-14-8)6-12-10(17)19-11(2,3)4/h5-6H2,1-4H3,(H,12,17)(H,13,14,15)
InChIKeyAYBFIEULIKABCA-UHFFFAOYSA-N
XLogP1.01
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2H-triazole-4-carboxylate
CID 101484978
ethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2H-triazole-4-carbonyl]amino]acetate
CID 139600010
ethyl 1-(3-hydroxypropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate
CID 103121149
ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate
CID 140529321
ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2-oxazole-3-carboxylate
CID 10588096
ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazole-5-carboxylate
CID 50742305
ethyl 5-chloro-2H-triazole-4-carboxylate
CID 6405202
ethyl 5-(1-fluorocyclopropyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate
CID 142621130
ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate
CID 126666038
ethyl 4,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylate
CID 146205474
5-ethoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998518
ethyl 5-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2H-triazole-4-carboxylate
CID 169400231

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-triazole-4-carboxylate (CID 103121222) is ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-triazole-4-carboxylate?
The InChIKey is AYBFIEULIKABCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-5-18-9(16)8-7(13-15-14-8)6-12-10(17)19-11(2,3)4/h5-6H2,1-4H3,(H,12,17)(H,13,14,15).
What are the key properties of ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-triazole-4-carboxylate?
ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-triazole-4-carboxylate has a molecular weight of 270.29 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 103121222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).