2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;hydrochloride

C6H10ClN3O3 — CID 162717455

IUPAC2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COCCc1cn[nH]n1
InChIInChI=1S/C6H9N3O3.ClH/c10-6(11)4-12-2-1-5-3-7-9-8-5;/h3H,1-2,4H2,(H,10,11)(H,7,8,9);1H
InChIKeyQMFHMFBZYQOVQE-UHFFFAOYSA-N
MW207.62 g/mol
LogP-0.13
Rot. Bonds5

About 2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;hydrochloride

2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;hydrochloride (PubChem CID 162717455) has the molecular formula C6H10ClN3O3 and a molecular weight of 207.62 g/mol. Its IUPAC name is 2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;hydrochloride
PubChem CID162717455
Molecular FormulaC6H10ClN3O3
Molecular Weight207.62 g/mol
Exact Mass207.04
IUPAC Name2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COCCc1cn[nH]n1
InChIInChI=1S/C6H9N3O3.ClH/c10-6(11)4-12-2-1-5-3-7-9-8-5;/h3H,1-2,4H2,(H,10,11)(H,7,8,9);1H
InChIKeyQMFHMFBZYQOVQE-UHFFFAOYSA-N
XLogP-0.13
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.62
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2H-triazol-4-yl)ethoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;hydrochloride (CID 162717455) is 2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;hydrochloride is Cl.O=C(O)COCCc1cn[nH]n1.
What is the InChIKey of 2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;hydrochloride?
The InChIKey is QMFHMFBZYQOVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3.ClH/c10-6(11)4-12-2-1-5-3-7-9-8-5;/h3H,1-2,4H2,(H,10,11)(H,7,8,9);1H.
What are the key properties of 2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;hydrochloride?
2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;hydrochloride has a molecular weight of 207.62 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;hydrochloride is sourced from PubChem (CID 162717455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).