1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid

C11H19N3O4 — CID 112586978

IUPAC1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid
SMILESCC(C)(C)OCCOCCn1cc(C(=O)O)nn1
InChIInChI=1S/C11H19N3O4/c1-11(2,3)18-7-6-17-5-4-14-8-9(10(15)16)12-13-14/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyVDCAHLJIOUKPMZ-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.81
Rot. Bonds7

About 1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid

1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid (PubChem CID 112586978) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid
PubChem CID112586978
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid
SMILESCC(C)(C)OCCOCCn1cc(C(=O)O)nn1
InChIInChI=1S/C11H19N3O4/c1-11(2,3)18-7-6-17-5-4-14-8-9(10(15)16)12-13-14/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyVDCAHLJIOUKPMZ-UHFFFAOYSA-N
XLogP0.81
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid (CID 112586978) is 1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid is CC(C)(C)OCCOCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid?
The InChIKey is VDCAHLJIOUKPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-11(2,3)18-7-6-17-5-4-14-8-9(10(15)16)12-13-14/h8H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid?
1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 112586978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).