2-[2-(1,2,4-triazol-4-yl)ethoxy]acetic acid

C6H9N3O3 — CID 79464066

IUPAC2-[2-(1,2,4-triazol-4-yl)ethoxy]acetic acid
SMILESO=C(O)COCCn1cnnc1
InChIInChI=1S/C6H9N3O3/c10-6(11)3-12-2-1-9-4-7-8-5-9/h4-5H,1-3H2,(H,10,11)
InChIKeyOFTUWMFPDSEGMO-UHFFFAOYSA-N
MW171.16 g/mol
LogP-0.62
Rot. Bonds5

About 2-[2-(1,2,4-triazol-4-yl)ethoxy]acetic acid

2-[2-(1,2,4-triazol-4-yl)ethoxy]acetic acid (PubChem CID 79464066) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is 2-[2-(1,2,4-triazol-4-yl)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(1,2,4-triazol-4-yl)ethoxy]acetic acid
PubChem CID79464066
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name2-[2-(1,2,4-triazol-4-yl)ethoxy]acetic acid
SMILESO=C(O)COCCn1cnnc1
InChIInChI=1S/C6H9N3O3/c10-6(11)3-12-2-1-9-4-7-8-5-9/h4-5H,1-3H2,(H,10,11)
InChIKeyOFTUWMFPDSEGMO-UHFFFAOYSA-N
XLogP-0.62
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[2-(1,2,4-triazol-4-yl)ethoxy]acetic acid?
The IUPAC name of 2-[2-(1,2,4-triazol-4-yl)ethoxy]acetic acid (CID 79464066) is 2-[2-(1,2,4-triazol-4-yl)ethoxy]acetic acid.
What is the SMILES notation for 2-[2-(1,2,4-triazol-4-yl)ethoxy]acetic acid?
The canonical SMILES for 2-[2-(1,2,4-triazol-4-yl)ethoxy]acetic acid is O=C(O)COCCn1cnnc1.
What is the InChIKey of 2-[2-(1,2,4-triazol-4-yl)ethoxy]acetic acid?
The InChIKey is OFTUWMFPDSEGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c10-6(11)3-12-2-1-9-4-7-8-5-9/h4-5H,1-3H2,(H,10,11).
What are the key properties of 2-[2-(1,2,4-triazol-4-yl)ethoxy]acetic acid?
2-[2-(1,2,4-triazol-4-yl)ethoxy]acetic acid has a molecular weight of 171.16 g/mol, XLogP of -0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2,4-triazol-4-yl)ethoxy]acetic acid is sourced from PubChem (CID 79464066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).