methyl 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxylate

C12H20N6O5 — CID 146336563

IUPACmethyl 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCOCCOCCOCCN=[N+]=[N-])nn1
InChIInChI=1S/C12H20N6O5/c1-20-12(19)11-10-18(17-15-11)3-5-22-7-9-23-8-6-21-4-2-14-16-13/h10H,2-9H2,1H3
InChIKeyZXBQQAKZVMBYDI-UHFFFAOYSA-N
MW328.33 g/mol
LogP0.42
Rot. Bonds13

About methyl 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxylate

methyl 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxylate (PubChem CID 146336563) has the molecular formula C12H20N6O5 and a molecular weight of 328.33 g/mol. Its IUPAC name is methyl 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxylate
PubChem CID146336563
Molecular FormulaC12H20N6O5
Molecular Weight328.33 g/mol
Exact Mass328.15
IUPAC Namemethyl 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCOCCOCCOCCN=[N+]=[N-])nn1
InChIInChI=1S/C12H20N6O5/c1-20-12(19)11-10-18(17-15-11)3-5-22-7-9-23-8-6-21-4-2-14-16-13/h10H,2-9H2,1H3
InChIKeyZXBQQAKZVMBYDI-UHFFFAOYSA-N
XLogP0.42
TPSA133.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylate
CID 104601014
1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 130468342
3-(4-methoxycarbonyltriazol-1-yl)propanoic acid
CID 83831589
2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine;2-[2-[2-[bis[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine
CID 167608217
methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate
CID 103107579
2,2,2-trifluoro-1-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]ethanone
CID 104566929
1-[2-[2-(3-methoxypropoxy)ethoxy]ethyl]triazole-4-carboxylic acid
CID 103176665
1-[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]ethanone
CID 164663036
methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate
CID 103107571
methyl 1-hex-5-ynyltriazole-4-carboxylate
CID 118627262
1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid
CID 112586978
methyl 1-[2-(thian-4-yloxy)ethyl]triazole-4-carboxylate
CID 165486921

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxylate (CID 146336563) is methyl 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxylate is COC(=O)c1cn(CCOCCOCCOCCN=[N+]=[N-])nn1.
What is the InChIKey of methyl 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxylate?
The InChIKey is ZXBQQAKZVMBYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O5/c1-20-12(19)11-10-18(17-15-11)3-5-22-7-9-23-8-6-21-4-2-14-16-13/h10H,2-9H2,1H3.
What are the key properties of methyl 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxylate?
methyl 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxylate has a molecular weight of 328.33 g/mol, XLogP of 0.42, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxylate is sourced from PubChem (CID 146336563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).