1-[2-[furan-3-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid

C11H14N4O3 — CID 61422294

IUPAC1-[2-[furan-3-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCN(CCn1cc(C(=O)O)nn1)Cc1ccoc1
InChIInChI=1S/C11H14N4O3/c1-14(6-9-2-5-18-8-9)3-4-15-7-10(11(16)17)12-13-15/h2,5,7-8H,3-4,6H2,1H3,(H,16,17)
InChIKeyOJXXWUNAFNZHOU-UHFFFAOYSA-N
MW250.26 g/mol
LogP0.70
Rot. Bonds6

About 1-[2-[furan-3-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid

1-[2-[furan-3-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 61422294) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-[2-[furan-3-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[furan-3-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID61422294
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name1-[2-[furan-3-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCN(CCn1cc(C(=O)O)nn1)Cc1ccoc1
InChIInChI=1S/C11H14N4O3/c1-14(6-9-2-5-18-8-9)3-4-15-7-10(11(16)17)12-13-15/h2,5,7-8H,3-4,6H2,1H3,(H,16,17)
InChIKeyOJXXWUNAFNZHOU-UHFFFAOYSA-N
XLogP0.70
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[furan-3-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[furan-3-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[furan-3-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid (CID 61422294) is 1-[2-[furan-3-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[furan-3-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[furan-3-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid is CN(CCn1cc(C(=O)O)nn1)Cc1ccoc1.
What is the InChIKey of 1-[2-[furan-3-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is OJXXWUNAFNZHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-14(6-9-2-5-18-8-9)3-4-15-7-10(11(16)17)12-13-15/h2,5,7-8H,3-4,6H2,1H3,(H,16,17).
What are the key properties of 1-[2-[furan-3-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-[furan-3-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 250.26 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[furan-3-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 61422294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).