2-[2-(2H-triazol-4-yl)propoxy]acetic acid

C7H11N3O3 — CID 162717476

IUPAC2-[2-(2H-triazol-4-yl)propoxy]acetic acid
SMILESCC(COCC(=O)O)c1cn[nH]n1
InChIInChI=1S/C7H11N3O3/c1-5(3-13-4-7(11)12)6-2-8-10-9-6/h2,5H,3-4H2,1H3,(H,11,12)(H,8,9,10)
InChIKeyWPMTVTSUHMJGEX-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.01
Rot. Bonds5

About 2-[2-(2H-triazol-4-yl)propoxy]acetic acid

2-[2-(2H-triazol-4-yl)propoxy]acetic acid (PubChem CID 162717476) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is 2-[2-(2H-triazol-4-yl)propoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2H-triazol-4-yl)propoxy]acetic acid
PubChem CID162717476
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name2-[2-(2H-triazol-4-yl)propoxy]acetic acid
SMILESCC(COCC(=O)O)c1cn[nH]n1
InChIInChI=1S/C7H11N3O3/c1-5(3-13-4-7(11)12)6-2-8-10-9-6/h2,5H,3-4H2,1H3,(H,11,12)(H,8,9,10)
InChIKeyWPMTVTSUHMJGEX-UHFFFAOYSA-N
XLogP0.01
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2H-triazol-4-yl)propoxy]acetic acid?
The IUPAC name of 2-[2-(2H-triazol-4-yl)propoxy]acetic acid (CID 162717476) is 2-[2-(2H-triazol-4-yl)propoxy]acetic acid.
What is the SMILES notation for 2-[2-(2H-triazol-4-yl)propoxy]acetic acid?
The canonical SMILES for 2-[2-(2H-triazol-4-yl)propoxy]acetic acid is CC(COCC(=O)O)c1cn[nH]n1.
What is the InChIKey of 2-[2-(2H-triazol-4-yl)propoxy]acetic acid?
The InChIKey is WPMTVTSUHMJGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-5(3-13-4-7(11)12)6-2-8-10-9-6/h2,5H,3-4H2,1H3,(H,11,12)(H,8,9,10).
What are the key properties of 2-[2-(2H-triazol-4-yl)propoxy]acetic acid?
2-[2-(2H-triazol-4-yl)propoxy]acetic acid has a molecular weight of 185.18 g/mol, XLogP of 0.01, 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)propoxy]acetic acid is sourced from PubChem (CID 162717476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).