1-[2-[2-(furan-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid

C11H14N4O3 — CID 103242144

IUPAC1-[2-[2-(furan-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNCCc2ccco2)nn1
InChIInChI=1S/C11H14N4O3/c16-11(17)10-8-15(14-13-10)6-5-12-4-3-9-2-1-7-18-9/h1-2,7-8,12H,3-6H2,(H,16,17)
InChIKeyOQVSOVDQHBMKMO-UHFFFAOYSA-N
MW250.26 g/mol
LogP0.40
Rot. Bonds7

About 1-[2-[2-(furan-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid

1-[2-[2-(furan-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid (PubChem CID 103242144) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-[2-[2-(furan-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(furan-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid
PubChem CID103242144
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name1-[2-[2-(furan-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNCCc2ccco2)nn1
InChIInChI=1S/C11H14N4O3/c16-11(17)10-8-15(14-13-10)6-5-12-4-3-9-2-1-7-18-9/h1-2,7-8,12H,3-6H2,(H,16,17)
InChIKeyOQVSOVDQHBMKMO-UHFFFAOYSA-N
XLogP0.40
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(furan-2-ylmethylamino)ethyl]-N-phenyltriazole-4-carboxamide
CID 118758703
1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid
CID 103238187
1-[2-(2-imidazol-1-ylethylamino)ethyl]triazole-4-carboxylic acid
CID 103247747
1-[2-(3-phenylbutylamino)ethyl]triazole-4-carboxylic acid
CID 103250697
1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid
CID 103263440
3-[4-[[2-(furan-2-yl)ethylamino]methyl]triazol-1-yl]propan-1-ol
CID 66269867
1-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethyl]triazole-4-carboxylic acid
CID 103256339
1-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid
CID 103249170
1-[2-[2-(2-methoxyethoxy)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103243863
1-[2-[(1-hydroxycyclobutyl)methylamino]ethyl]triazole-4-carboxylic acid
CID 103268366
1-[2-(1,3-benzodioxol-4-ylmethylamino)ethyl]triazole-4-carboxylic acid
CID 103243079
1-[2-(furan-2-ylmethylsulfanyl)ethyl]triazole-4-carbohydrazide
CID 63581379

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(furan-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[2-(furan-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid (CID 103242144) is 1-[2-[2-(furan-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(furan-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[2-(furan-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCNCCc2ccco2)nn1.
What is the InChIKey of 1-[2-[2-(furan-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid?
The InChIKey is OQVSOVDQHBMKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c16-11(17)10-8-15(14-13-10)6-5-12-4-3-9-2-1-7-18-9/h1-2,7-8,12H,3-6H2,(H,16,17).
What are the key properties of 1-[2-[2-(furan-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid?
1-[2-[2-(furan-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid has a molecular weight of 250.26 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(furan-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103242144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).