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

C10H9ClN4O4 — CID 170443306

IUPACmethyl 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
SMILESCOC(=O)COc1nc(-c2ccc(Cl)nc2)n(O)n1
InChIInChI=1S/C10H9ClN4O4/c1-18-8(16)5-19-10-13-9(15(17)14-10)6-2-3-7(11)12-4-6/h2-4,17H,5H2,1H3
InChIKeySSKIHZUHGNDTGI-UHFFFAOYSA-N
MW284.66 g/mol
LogP0.78
Rot. Bonds4

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

methyl 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate (PubChem CID 170443306) has the molecular formula C10H9ClN4O4 and a molecular weight of 284.66 g/mol. Its IUPAC name is methyl 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
PubChem CID170443306
Molecular FormulaC10H9ClN4O4
Molecular Weight284.66 g/mol
Exact Mass284.03
IUPAC Namemethyl 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
SMILESCOC(=O)COc1nc(-c2ccc(Cl)nc2)n(O)n1
InChIInChI=1S/C10H9ClN4O4/c1-18-8(16)5-19-10-13-9(15(17)14-10)6-2-3-7(11)12-4-6/h2-4,17H,5H2,1H3
InChIKeySSKIHZUHGNDTGI-UHFFFAOYSA-N
XLogP0.78
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.66
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate?
The IUPAC name of methyl 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate (CID 170443306) is methyl 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate is COC(=O)COc1nc(-c2ccc(Cl)nc2)n(O)n1.
What is the InChIKey of methyl 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate?
The InChIKey is SSKIHZUHGNDTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O4/c1-18-8(16)5-19-10-13-9(15(17)14-10)6-2-3-7(11)12-4-6/h2-4,17H,5H2,1H3.
What are the key properties of methyl 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate?
methyl 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate has a molecular weight of 284.66 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate is sourced from PubChem (CID 170443306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).