methyl 2-methoxy-5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoate

C11H11N3O3S — CID 86583905

IUPACmethyl 2-methoxy-5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoate
SMILESCOC(=O)c1cc(-n2cn[nH]c2=S)ccc1OC
InChIInChI=1S/C11H11N3O3S/c1-16-9-4-3-7(5-8(9)10(15)17-2)14-6-12-13-11(14)18/h3-6H,1-2H3,(H,13,18)
InChIKeyYEECNQXLUZVKHS-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.73
Rot. Bonds3

About methyl 2-methoxy-5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoate

methyl 2-methoxy-5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoate (PubChem CID 86583905) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is methyl 2-methoxy-5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoate
PubChem CID86583905
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Namemethyl 2-methoxy-5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoate
SMILESCOC(=O)c1cc(-n2cn[nH]c2=S)ccc1OC
InChIInChI=1S/C11H11N3O3S/c1-16-9-4-3-7(5-8(9)10(15)17-2)14-6-12-13-11(14)18/h3-6H,1-2H3,(H,13,18)
InChIKeyYEECNQXLUZVKHS-UHFFFAOYSA-N
XLogP1.73
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoate?
The IUPAC name of methyl 2-methoxy-5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoate (CID 86583905) is methyl 2-methoxy-5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoate.
What is the SMILES notation for methyl 2-methoxy-5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoate?
The canonical SMILES for methyl 2-methoxy-5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoate is COC(=O)c1cc(-n2cn[nH]c2=S)ccc1OC.
What is the InChIKey of methyl 2-methoxy-5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoate?
The InChIKey is YEECNQXLUZVKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-16-9-4-3-7(5-8(9)10(15)17-2)14-6-12-13-11(14)18/h3-6H,1-2H3,(H,13,18).
What are the key properties of methyl 2-methoxy-5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoate?
methyl 2-methoxy-5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoate has a molecular weight of 265.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 86583905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).