ethyl 1-(3-hydroxypropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate

C14H24N4O5 — CID 103121149

IUPACethyl 1-(3-hydroxypropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCO)c1CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H24N4O5/c1-5-22-12(20)11-10(18(17-16-11)7-6-8-19)9-15-13(21)23-14(2,3)4/h19H,5-9H2,1-4H3,(H,15,21)
InChIKeyYIFUYILETUGFGZ-UHFFFAOYSA-N
MW328.37 g/mol
LogP0.86
Rot. Bonds7

About ethyl 1-(3-hydroxypropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate

ethyl 1-(3-hydroxypropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate (PubChem CID 103121149) has the molecular formula C14H24N4O5 and a molecular weight of 328.37 g/mol. Its IUPAC name is ethyl 1-(3-hydroxypropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-hydroxypropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate
PubChem CID103121149
Molecular FormulaC14H24N4O5
Molecular Weight328.37 g/mol
Exact Mass328.17
IUPAC Nameethyl 1-(3-hydroxypropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCO)c1CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H24N4O5/c1-5-22-12(20)11-10(18(17-16-11)7-6-8-19)9-15-13(21)23-14(2,3)4/h19H,5-9H2,1-4H3,(H,15,21)
InChIKeyYIFUYILETUGFGZ-UHFFFAOYSA-N
XLogP0.86
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 1-(3-hydroxypropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]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

1-(2-ethoxyethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid
CID 103120436
ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate
CID 107706598
1-(3-methylbutyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid
CID 103120521
ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-triazole-4-carboxylate
CID 103121222
methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate
CID 103105752
ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate
CID 103111223
ethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate
CID 103109303
ethyl 1,5-dipropyltriazole-4-carboxylate
CID 103106241
ethyl 1-(3-methoxypropyl)-5-propyltriazole-4-carboxylate
CID 103106084
ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108138
ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108217
ethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate
CID 107706601

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-hydroxypropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-hydroxypropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate (CID 103121149) is ethyl 1-(3-hydroxypropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-hydroxypropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-hydroxypropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(CCCO)c1CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 1-(3-hydroxypropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate?
The InChIKey is YIFUYILETUGFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O5/c1-5-22-12(20)11-10(18(17-16-11)7-6-8-19)9-15-13(21)23-14(2,3)4/h19H,5-9H2,1-4H3,(H,15,21).
What are the key properties of ethyl 1-(3-hydroxypropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate?
ethyl 1-(3-hydroxypropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-hydroxypropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate is sourced from PubChem (CID 103121149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).