1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]triazole-4-carboxylic acid

C13H14N4O4 — CID 103233825

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNc2ccc3c(c2)OCCO3)nn1
InChIInChI=1S/C13H14N4O4/c18-13(19)10-8-17(16-15-10)4-3-14-9-1-2-11-12(7-9)21-6-5-20-11/h1-2,7-8,14H,3-6H2,(H,18,19)
InChIKeyQVDKWNIFDMSIEK-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.86
Rot. Bonds5

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]triazole-4-carboxylic acid

1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 103233825) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]triazole-4-carboxylic acid
PubChem CID103233825
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNc2ccc3c(c2)OCCO3)nn1
InChIInChI=1S/C13H14N4O4/c18-13(19)10-8-17(16-15-10)4-3-14-9-1-2-11-12(7-9)21-6-5-20-11/h1-2,7-8,14H,3-6H2,(H,18,19)
InChIKeyQVDKWNIFDMSIEK-UHFFFAOYSA-N
XLogP0.86
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]triazole-4-carboxylic acid
CID 43351592
1-[2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103233333
1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103236551
1-[2-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid
CID 107575633
1-[2-[(6-ethoxy-3-pyridinyl)amino]ethyl]triazole-4-carboxylic acid
CID 103257266
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013384
1-[2-[1-(dimethylamino)propan-2-ylamino]ethyl]triazole-4-carboxylic acid
CID 103260834
N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 107911339
N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide
CID 31699405
1-[2-(2-bromo-4-chloroanilino)ethyl]triazole-4-carboxylic acid
CID 103259296
1-(2-morpholin-4-ylethyl)triazole-4-carboxylic acid
CID 29082618
N-(3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 61494334

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]triazole-4-carboxylic acid (CID 103233825) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCNc2ccc3c(c2)OCCO3)nn1.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is QVDKWNIFDMSIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c18-13(19)10-8-17(16-15-10)4-3-14-9-1-2-11-12(7-9)21-6-5-20-11/h1-2,7-8,14H,3-6H2,(H,18,19).
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]triazole-4-carboxylic acid?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 290.28 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103233825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).