2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid

C9H7ClN4O4 — CID 170443312

IUPAC2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid
SMILESO=C(O)COc1nc(-c2ccc(Cl)nc2)n(O)n1
InChIInChI=1S/C9H7ClN4O4/c10-6-2-1-5(3-11-6)8-12-9(13-14(8)17)18-4-7(15)16/h1-3,17H,4H2,(H,15,16)
InChIKeySEVVOGQZWVDJOQ-UHFFFAOYSA-N
MW270.63 g/mol
LogP0.69
Rot. Bonds4

About 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid

2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid (PubChem CID 170443312) has the molecular formula C9H7ClN4O4 and a molecular weight of 270.63 g/mol. Its IUPAC name is 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid
PubChem CID170443312
Molecular FormulaC9H7ClN4O4
Molecular Weight270.63 g/mol
Exact Mass270.02
IUPAC Name2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid
SMILESO=C(O)COc1nc(-c2ccc(Cl)nc2)n(O)n1
InChIInChI=1S/C9H7ClN4O4/c10-6-2-1-5(3-11-6)8-12-9(13-14(8)17)18-4-7(15)16/h1-3,17H,4H2,(H,15,16)
InChIKeySEVVOGQZWVDJOQ-UHFFFAOYSA-N
XLogP0.69
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.63
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 170443306
2-[(1-hydroxy-5-pyrimidin-5-yl-1,2,4-triazol-3-yl)oxy]acetic acid
CID 170443282
2-[[5-(5-fluoro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid
CID 170443389
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
2-[[1-ethyl-5-(6-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]oxy]acetic acid
CID 167058615
ethyl 2-[(1-hydroxy-5-pyrimidin-5-yl-1,2,4-triazol-3-yl)oxy]acetate
CID 170443279
(2-methoxy-2-oxoethyl) 2-[[5-(5-chloro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 170443493
methyl 2-[[5-(5-fluoro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 170443379
2-[[5-(2-chloro-4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid
CID 167057450
methyl 2-[[5-(4-fluoro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 170443408
methyl 2-[[5-(2,6-difluorophenyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 167233702

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid (CID 170443312) is 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid is O=C(O)COc1nc(-c2ccc(Cl)nc2)n(O)n1.
What is the InChIKey of 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid?
The InChIKey is SEVVOGQZWVDJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O4/c10-6-2-1-5(3-11-6)8-12-9(13-14(8)17)18-4-7(15)16/h1-3,17H,4H2,(H,15,16).
What are the key properties of 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid?
2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid has a molecular weight of 270.63 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid is sourced from PubChem (CID 170443312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).