2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)oxy]acetic acid

C9H8N4O3 — CID 91673231

IUPAC2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)oxy]acetic acid
SMILESO=C(O)COc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C9H8N4O3/c14-7(15)5-16-9-11-8(12-13-9)6-1-3-10-4-2-6/h1-4H,5H2,(H,14,15)(H,11,12,13)
InChIKeyKHRBFPPQPSOZRP-UHFFFAOYSA-N
MW220.19 g/mol
LogP0.33
Rot. Bonds4

About 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)oxy]acetic acid

2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)oxy]acetic acid (PubChem CID 91673231) has the molecular formula C9H8N4O3 and a molecular weight of 220.19 g/mol. Its IUPAC name is 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)oxy]acetic acid
PubChem CID91673231
Molecular FormulaC9H8N4O3
Molecular Weight220.19 g/mol
Exact Mass220.06
IUPAC Name2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)oxy]acetic acid
SMILESO=C(O)COc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C9H8N4O3/c14-7(15)5-16-9-11-8(12-13-9)6-1-3-10-4-2-6/h1-4H,5H2,(H,14,15)(H,11,12,13)
InChIKeyKHRBFPPQPSOZRP-UHFFFAOYSA-N
XLogP0.33
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)oxy]acetic acid?
The IUPAC name of 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)oxy]acetic acid (CID 91673231) is 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)oxy]acetic acid?
The canonical SMILES for 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)oxy]acetic acid is O=C(O)COc1n[nH]c(-c2ccncc2)n1.
What is the InChIKey of 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)oxy]acetic acid?
The InChIKey is KHRBFPPQPSOZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3/c14-7(15)5-16-9-11-8(12-13-9)6-1-3-10-4-2-6/h1-4H,5H2,(H,14,15)(H,11,12,13).
What are the key properties of 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)oxy]acetic acid?
2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)oxy]acetic acid has a molecular weight of 220.19 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)oxy]acetic acid is sourced from PubChem (CID 91673231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).