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

C14H16N4O3 — CID 103241212

IUPAC1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNCC2Cc3ccccc3O2)nn1
InChIInChI=1S/C14H16N4O3/c19-14(20)12-9-18(17-16-12)6-5-15-8-11-7-10-3-1-2-4-13(10)21-11/h1-4,9,11,15H,5-8H2,(H,19,20)
InChIKeyWUDJTVRDWRIAHV-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.57
Rot. Bonds6

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

1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 103241212) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)ethyl]triazole-4-carboxylic acid
PubChem CID103241212
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNCC2Cc3ccccc3O2)nn1
InChIInChI=1S/C14H16N4O3/c19-14(20)12-9-18(17-16-12)6-5-15-8-11-7-10-3-1-2-4-13(10)21-11/h1-4,9,11,15H,5-8H2,(H,19,20)
InChIKeyWUDJTVRDWRIAHV-UHFFFAOYSA-N
XLogP0.57
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.57
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

5-(2,3-dihydro-1-benzofuran-2-ylmethylamino)pentanamide
CID 106237490
N-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)ethyl]benzamide
CID 19065269
1-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethyl]triazole-4-carboxylic acid
CID 103256339
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-iodoethanamine
CID 114505487
2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1-(4-methylpiperazin-1-yl)ethanone
CID 61004474
N-butan-2-yl-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)acetamide
CID 54897709
1-[2-(1,3-benzodioxol-4-ylmethylamino)ethyl]triazole-4-carboxylic acid
CID 103243079
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-N-methylpropanamide
CID 62325690
N-[3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)propyl]benzamide
CID 19065262
1-[2-(3-phenylbutylamino)ethyl]triazole-4-carboxylic acid
CID 103250697
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine
CID 51885405
N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 42363556

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)ethyl]triazole-4-carboxylic acid (CID 103241212) is 1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCNCC2Cc3ccccc3O2)nn1.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is WUDJTVRDWRIAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-14(20)12-9-18(17-16-12)6-5-15-8-11-7-10-3-1-2-4-13(10)21-11/h1-4,9,11,15H,5-8H2,(H,19,20).
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)ethyl]triazole-4-carboxylic acid?
1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 288.31 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103241212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).