ethyl 5-amino-1-[2-(3-aminophenoxy)ethyl]triazole-4-carboxylate

C13H17N5O3 — CID 82222752

IUPACethyl 5-amino-1-[2-(3-aminophenoxy)ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCOc2cccc(N)c2)c1N
InChIInChI=1S/C13H17N5O3/c1-2-20-13(19)11-12(15)18(17-16-11)6-7-21-10-5-3-4-9(14)8-10/h3-5,8H,2,6-7,14-15H2,1H3
InChIKeyGMHZCNPNNSEZAC-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.70
Rot. Bonds6

About ethyl 5-amino-1-[2-(3-aminophenoxy)ethyl]triazole-4-carboxylate

ethyl 5-amino-1-[2-(3-aminophenoxy)ethyl]triazole-4-carboxylate (PubChem CID 82222752) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is ethyl 5-amino-1-[2-(3-aminophenoxy)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[2-(3-aminophenoxy)ethyl]triazole-4-carboxylate
PubChem CID82222752
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Nameethyl 5-amino-1-[2-(3-aminophenoxy)ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCOc2cccc(N)c2)c1N
InChIInChI=1S/C13H17N5O3/c1-2-20-13(19)11-12(15)18(17-16-11)6-7-21-10-5-3-4-9(14)8-10/h3-5,8H,2,6-7,14-15H2,1H3
InChIKeyGMHZCNPNNSEZAC-UHFFFAOYSA-N
XLogP0.70
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate
CID 94945292
propan-2-yl 5-amino-1-[2-(3-methylphenoxy)ethyl]triazole-4-carboxylate
CID 82209134
ethyl 1-[2-(3-aminophenoxy)ethyl]pyrazole-4-carboxylate
CID 81499102
methyl 5-amino-1-(3-phenoxypropyl)triazole-4-carboxylate
CID 82209428
propan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate
CID 94945266
ethyl 1-[2-(3-methylphenoxy)ethyl]tetrazole-5-carboxylate
CID 79317699
methyl 5-amino-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylate
CID 94945233
prop-2-enyl 5-methyl-1-(2-phenoxyethyl)triazole-4-carboxylate
CID 103114410
3-[2-(1,2,4-triazol-4-yl)ethoxy]aniline
CID 62677754
1-[3-(3-ethylphenoxy)propyl]-5-methyltriazole-4-carboxylic acid
CID 82224203
3-[2-(5-tert-butyltriazol-1-yl)ethoxy]aniline
CID 82222384
3-[2-(5-propan-2-yltriazol-1-yl)ethoxy]aniline
CID 82222471

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[2-(3-aminophenoxy)ethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[2-(3-aminophenoxy)ethyl]triazole-4-carboxylate (CID 82222752) is ethyl 5-amino-1-[2-(3-aminophenoxy)ethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[2-(3-aminophenoxy)ethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[2-(3-aminophenoxy)ethyl]triazole-4-carboxylate is CCOC(=O)c1nnn(CCOc2cccc(N)c2)c1N.
What is the InChIKey of ethyl 5-amino-1-[2-(3-aminophenoxy)ethyl]triazole-4-carboxylate?
The InChIKey is GMHZCNPNNSEZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-2-20-13(19)11-12(15)18(17-16-11)6-7-21-10-5-3-4-9(14)8-10/h3-5,8H,2,6-7,14-15H2,1H3.
What are the key properties of ethyl 5-amino-1-[2-(3-aminophenoxy)ethyl]triazole-4-carboxylate?
ethyl 5-amino-1-[2-(3-aminophenoxy)ethyl]triazole-4-carboxylate has a molecular weight of 291.31 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[2-(3-aminophenoxy)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 82222752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).