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

C11H11N3O2 — CID 166607515

IUPACmethyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2n[nH]c(C)n2)cc1
InChIInChI=1S/C11H11N3O2/c1-7-12-10(14-13-7)8-3-5-9(6-4-8)11(15)16-2/h3-6H,1-2H3,(H,12,13,14)
InChIKeyHSXOBBLEHPFJNV-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.57
Rot. Bonds2

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

methyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate (PubChem CID 166607515) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is methyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate
PubChem CID166607515
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Namemethyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2n[nH]c(C)n2)cc1
InChIInChI=1S/C11H11N3O2/c1-7-12-10(14-13-7)8-3-5-9(6-4-8)11(15)16-2/h3-6H,1-2H3,(H,12,13,14)
InChIKeyHSXOBBLEHPFJNV-UHFFFAOYSA-N
XLogP1.57
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate?
The IUPAC name of methyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate (CID 166607515) is methyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate.
What is the SMILES notation for methyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate?
The canonical SMILES for methyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate is COC(=O)c1ccc(-c2n[nH]c(C)n2)cc1.
What is the InChIKey of methyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate?
The InChIKey is HSXOBBLEHPFJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-7-12-10(14-13-7)8-3-5-9(6-4-8)11(15)16-2/h3-6H,1-2H3,(H,12,13,14).
What are the key properties of methyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate?
methyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate has a molecular weight of 217.23 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate is sourced from PubChem (CID 166607515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).