methyl 3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)benzoate

C11H11N3O3 — CID 176705539

IUPACmethyl 3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)benzoate
SMILESCOC(=O)c1cccc(-c2n[nH]c(=O)n2C)c1
InChIInChI=1S/C11H11N3O3/c1-14-9(12-13-11(14)16)7-4-3-5-8(6-7)10(15)17-2/h3-6H,1-2H3,(H,13,16)
InChIKeyOJBLSGCWTUHAHY-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.56
Rot. Bonds2

About methyl 3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)benzoate

methyl 3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)benzoate (PubChem CID 176705539) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is methyl 3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)benzoate
PubChem CID176705539
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Namemethyl 3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)benzoate
SMILESCOC(=O)c1cccc(-c2n[nH]c(=O)n2C)c1
InChIInChI=1S/C11H11N3O3/c1-14-9(12-13-11(14)16)7-4-3-5-8(6-7)10(15)17-2/h3-6H,1-2H3,(H,13,16)
InChIKeyOJBLSGCWTUHAHY-UHFFFAOYSA-N
XLogP0.56
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)benzoate?
The IUPAC name of methyl 3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)benzoate (CID 176705539) is methyl 3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)benzoate.
What is the SMILES notation for methyl 3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)benzoate?
The canonical SMILES for methyl 3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)benzoate is COC(=O)c1cccc(-c2n[nH]c(=O)n2C)c1.
What is the InChIKey of methyl 3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)benzoate?
The InChIKey is OJBLSGCWTUHAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-14-9(12-13-11(14)16)7-4-3-5-8(6-7)10(15)17-2/h3-6H,1-2H3,(H,13,16).
What are the key properties of methyl 3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)benzoate?
methyl 3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)benzoate has a molecular weight of 233.23 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)benzoate is sourced from PubChem (CID 176705539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).