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

C8H7N5O4 — CID 170443282

IUPAC2-[(1-hydroxy-5-pyrimidin-5-yl-1,2,4-triazol-3-yl)oxy]acetic acid
SMILESO=C(O)COc1nc(-c2cncnc2)n(O)n1
InChIInChI=1S/C8H7N5O4/c14-6(15)3-17-8-11-7(13(16)12-8)5-1-9-4-10-2-5/h1-2,4,16H,3H2,(H,14,15)
InChIKeyADEVQGBPRBLEOE-UHFFFAOYSA-N
MW237.18 g/mol
LogP-0.56
Rot. Bonds4

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

2-[(1-hydroxy-5-pyrimidin-5-yl-1,2,4-triazol-3-yl)oxy]acetic acid (PubChem CID 170443282) has the molecular formula C8H7N5O4 and a molecular weight of 237.18 g/mol. Its IUPAC name is 2-[(1-hydroxy-5-pyrimidin-5-yl-1,2,4-triazol-3-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(1-hydroxy-5-pyrimidin-5-yl-1,2,4-triazol-3-yl)oxy]acetic acid
PubChem CID170443282
Molecular FormulaC8H7N5O4
Molecular Weight237.18 g/mol
Exact Mass237.05
IUPAC Name2-[(1-hydroxy-5-pyrimidin-5-yl-1,2,4-triazol-3-yl)oxy]acetic acid
SMILESO=C(O)COc1nc(-c2cncnc2)n(O)n1
InChIInChI=1S/C8H7N5O4/c14-6(15)3-17-8-11-7(13(16)12-8)5-1-9-4-10-2-5/h1-2,4,16H,3H2,(H,14,15)
InChIKeyADEVQGBPRBLEOE-UHFFFAOYSA-N
XLogP-0.56
TPSA123.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1-hydroxy-5-pyrimidin-5-yl-1,2,4-triazol-3-yl)oxy]acetate
CID 170443279
2-[[5-(5-fluoro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid
CID 170443389
2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid
CID 170443312
2-[(1-hydroxy-5-pyrimidin-2-yl-1,2,4-triazol-3-yl)oxy]acetic acid
CID 170443296
2-[[5-(3-fluoro-4-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid
CID 170443378
methyl 2-[[5-(5-fluoro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 170443379
methyl 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 170443306
2-[[1-ethyl-5-(6-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]oxy]acetic acid
CID 167058615
methyl 2-[[5-(2,6-difluorophenyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 167233702
2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetic acid
CID 155368201
methyl 2-[[5-(4-fluoro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 170443408
(2-methoxy-2-oxoethyl) 2-[[5-(5-chloro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 170443493

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-5-pyrimidin-5-yl-1,2,4-triazol-3-yl)oxy]acetic acid?
The IUPAC name of 2-[(1-hydroxy-5-pyrimidin-5-yl-1,2,4-triazol-3-yl)oxy]acetic acid (CID 170443282) is 2-[(1-hydroxy-5-pyrimidin-5-yl-1,2,4-triazol-3-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(1-hydroxy-5-pyrimidin-5-yl-1,2,4-triazol-3-yl)oxy]acetic acid?
The canonical SMILES for 2-[(1-hydroxy-5-pyrimidin-5-yl-1,2,4-triazol-3-yl)oxy]acetic acid is O=C(O)COc1nc(-c2cncnc2)n(O)n1.
What is the InChIKey of 2-[(1-hydroxy-5-pyrimidin-5-yl-1,2,4-triazol-3-yl)oxy]acetic acid?
The InChIKey is ADEVQGBPRBLEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O4/c14-6(15)3-17-8-11-7(13(16)12-8)5-1-9-4-10-2-5/h1-2,4,16H,3H2,(H,14,15).
What are the key properties of 2-[(1-hydroxy-5-pyrimidin-5-yl-1,2,4-triazol-3-yl)oxy]acetic acid?
2-[(1-hydroxy-5-pyrimidin-5-yl-1,2,4-triazol-3-yl)oxy]acetic acid has a molecular weight of 237.18 g/mol, XLogP of -0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-5-pyrimidin-5-yl-1,2,4-triazol-3-yl)oxy]acetic acid is sourced from PubChem (CID 170443282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).