1-[2-(1,3-benzodioxol-4-ylmethylamino)ethyl]triazole-4-carboxylic acid

C13H14N4O4 — CID 103243079

IUPAC1-[2-(1,3-benzodioxol-4-ylmethylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNCc2cccc3c2OCO3)nn1
InChIInChI=1S/C13H14N4O4/c18-13(19)10-7-17(16-15-10)5-4-14-6-9-2-1-3-11-12(9)21-8-20-11/h1-3,7,14H,4-6,8H2,(H,18,19)
InChIKeyAEMAPRJVPOKWHG-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.49
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-4-ylmethylamino)ethyl]triazole-4-carboxylic acid

1-[2-(1,3-benzodioxol-4-ylmethylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 103243079) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-4-ylmethylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-4-ylmethylamino)ethyl]triazole-4-carboxylic acid
PubChem CID103243079
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name1-[2-(1,3-benzodioxol-4-ylmethylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNCc2cccc3c2OCO3)nn1
InChIInChI=1S/C13H14N4O4/c18-13(19)10-7-17(16-15-10)5-4-14-6-9-2-1-3-11-12(9)21-8-20-11/h1-3,7,14H,4-6,8H2,(H,18,19)
InChIKeyAEMAPRJVPOKWHG-UHFFFAOYSA-N
XLogP0.49
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.49
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-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 26402089
1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]triazole-4-carboxylic acid
CID 103243191
1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)ethyl]triazole-4-carboxylic acid
CID 103241212
[1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone
CID 26359596
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
1-[2-[2-(furan-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103242144
2-[4-(1,3-benzodioxol-4-ylmethylamino)pyrazol-1-yl]acetamide
CID 43695077
1-(azepan-1-yl)-2-(1,3-benzodioxol-4-ylmethylamino)ethanone
CID 61211152
1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]triazole-4-carboxylic acid
CID 103255652
N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine
CID 114472123
1-[2-[(1-hydroxycyclobutyl)methylamino]ethyl]triazole-4-carboxylic acid
CID 103268366
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]triazole-4-carboxylic acid
CID 103233825

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-4-ylmethylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(1,3-benzodioxol-4-ylmethylamino)ethyl]triazole-4-carboxylic acid (CID 103243079) is 1-[2-(1,3-benzodioxol-4-ylmethylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-4-ylmethylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(1,3-benzodioxol-4-ylmethylamino)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCNCc2cccc3c2OCO3)nn1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-4-ylmethylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is AEMAPRJVPOKWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c18-13(19)10-7-17(16-15-10)5-4-14-6-9-2-1-3-11-12(9)21-8-20-11/h1-3,7,14H,4-6,8H2,(H,18,19).
What are the key properties of 1-[2-(1,3-benzodioxol-4-ylmethylamino)ethyl]triazole-4-carboxylic acid?
1-[2-(1,3-benzodioxol-4-ylmethylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 290.28 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-4-ylmethylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103243079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).