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

C11H14N4O3 — CID 43527051

IUPAC1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCN(CCn1cc(C(=O)O)nn1)Cc1ccco1
InChIInChI=1S/C11H14N4O3/c1-14(7-9-3-2-6-18-9)4-5-15-8-10(11(16)17)12-13-15/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)
InChIKeyCVTGWNLTBAGUIE-UHFFFAOYSA-N
MW250.26 g/mol
LogP0.70
Rot. Bonds6

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

1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 43527051) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID43527051
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCN(CCn1cc(C(=O)O)nn1)Cc1ccco1
InChIInChI=1S/C11H14N4O3/c1-14(7-9-3-2-6-18-9)4-5-15-8-10(11(16)17)12-13-15/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)
InChIKeyCVTGWNLTBAGUIE-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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid (CID 43527051) is 1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid is CN(CCn1cc(C(=O)O)nn1)Cc1ccco1.
What is the InChIKey of 1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is CVTGWNLTBAGUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-14(7-9-3-2-6-18-9)4-5-15-8-10(11(16)17)12-13-15/h2-3,6,8H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-[furan-2-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-2-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43527051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).