1-[2-[4-(2-methoxyethoxy)butylamino]ethyl]triazole-4-carboxylic acid

C12H22N4O4 — CID 103265893

IUPAC1-[2-[4-(2-methoxyethoxy)butylamino]ethyl]triazole-4-carboxylic acid
SMILESCOCCOCCCCNCCn1cc(C(=O)O)nn1
InChIInChI=1S/C12H22N4O4/c1-19-8-9-20-7-3-2-4-13-5-6-16-10-11(12(17)18)14-15-16/h10,13H,2-9H2,1H3,(H,17,18)
InChIKeyOAKHDCSEZNIIIM-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.01
Rot. Bonds12

About 1-[2-[4-(2-methoxyethoxy)butylamino]ethyl]triazole-4-carboxylic acid

1-[2-[4-(2-methoxyethoxy)butylamino]ethyl]triazole-4-carboxylic acid (PubChem CID 103265893) has the molecular formula C12H22N4O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[2-[4-(2-methoxyethoxy)butylamino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-(2-methoxyethoxy)butylamino]ethyl]triazole-4-carboxylic acid
PubChem CID103265893
Molecular FormulaC12H22N4O4
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC Name1-[2-[4-(2-methoxyethoxy)butylamino]ethyl]triazole-4-carboxylic acid
SMILESCOCCOCCCCNCCn1cc(C(=O)O)nn1
InChIInChI=1S/C12H22N4O4/c1-19-8-9-20-7-3-2-4-13-5-6-16-10-11(12(17)18)14-15-16/h10,13H,2-9H2,1H3,(H,17,18)
InChIKeyOAKHDCSEZNIIIM-UHFFFAOYSA-N
XLogP0.01
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(2-methoxyethoxy)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103243863
1-[2-[2-(3-methoxypropoxy)ethoxy]ethyl]triazole-4-carboxylic acid
CID 103176665
1-[2-(2-methoxyethoxyamino)ethyl]triazole-4-carboxylic acid
CID 103261684
1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid
CID 103238187
1-[2-[2-[2-(dimethylamino)ethoxy]ethylamino]ethyl]triazole-4-carboxylic acid
CID 114128422
methyl 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylate
CID 104601014
1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid
CID 103263440
1-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethyl]triazole-4-carboxylic acid
CID 103256339
1-[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]ethanone
CID 164663036
1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carboxylic acid
CID 43445808
1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 130468342
1-[2-[bis(2-methoxyethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61418872

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-methoxyethoxy)butylamino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[4-(2-methoxyethoxy)butylamino]ethyl]triazole-4-carboxylic acid (CID 103265893) is 1-[2-[4-(2-methoxyethoxy)butylamino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[4-(2-methoxyethoxy)butylamino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[4-(2-methoxyethoxy)butylamino]ethyl]triazole-4-carboxylic acid is COCCOCCCCNCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[4-(2-methoxyethoxy)butylamino]ethyl]triazole-4-carboxylic acid?
The InChIKey is OAKHDCSEZNIIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O4/c1-19-8-9-20-7-3-2-4-13-5-6-16-10-11(12(17)18)14-15-16/h10,13H,2-9H2,1H3,(H,17,18).
What are the key properties of 1-[2-[4-(2-methoxyethoxy)butylamino]ethyl]triazole-4-carboxylic acid?
1-[2-[4-(2-methoxyethoxy)butylamino]ethyl]triazole-4-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 0.01, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-methoxyethoxy)butylamino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103265893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).