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

C11H10BrN3O2 — CID 166607503

IUPACmethyl 5-bromo-2-(3-methyl-1,2,4-triazol-1-yl)benzoate
SMILESCOC(=O)c1cc(Br)ccc1-n1cnc(C)n1
InChIInChI=1S/C11H10BrN3O2/c1-7-13-6-15(14-7)10-4-3-8(12)5-9(10)11(16)17-2/h3-6H,1-2H3
InChIKeyBBDUXYHSIWBRMF-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.12
Rot. Bonds2

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

methyl 5-bromo-2-(3-methyl-1,2,4-triazol-1-yl)benzoate (PubChem CID 166607503) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is methyl 5-bromo-2-(3-methyl-1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(3-methyl-1,2,4-triazol-1-yl)benzoate
PubChem CID166607503
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Namemethyl 5-bromo-2-(3-methyl-1,2,4-triazol-1-yl)benzoate
SMILESCOC(=O)c1cc(Br)ccc1-n1cnc(C)n1
InChIInChI=1S/C11H10BrN3O2/c1-7-13-6-15(14-7)10-4-3-8(12)5-9(10)11(16)17-2/h3-6H,1-2H3
InChIKeyBBDUXYHSIWBRMF-UHFFFAOYSA-N
XLogP2.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)benzoate
CID 166607435
1-(4-bromo-2-chlorophenyl)-3-methyl-1,2,4-triazole
CID 150398834
methyl 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)benzoate
CID 166607583
methyl 1-(5-bromo-2-carbamothioylphenyl)-1,2,4-triazole-3-carboxylate
CID 114903604
dimethyl 1-(4-bromo-2-chlorophenyl)pyrazole-3,4-dicarboxylate
CID 3589679
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
5-bromo-2-(3-methylpyrazol-1-yl)benzoic acid
CID 114896062
1-[5-bromo-2-(3-methylpyrazol-1-yl)phenyl]ethanone
CID 82966911
methyl 1-(4-bromo-2-ethylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 81289323
methyl 2-(aminomethyl)-5-bromobenzoate
CID 44828923
dimethyl 5-bromopyridine-2,3-dicarboxylate
CID 53423993
methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride
CID 86280419

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(3-methyl-1,2,4-triazol-1-yl)benzoate?
The IUPAC name of methyl 5-bromo-2-(3-methyl-1,2,4-triazol-1-yl)benzoate (CID 166607503) is methyl 5-bromo-2-(3-methyl-1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for methyl 5-bromo-2-(3-methyl-1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for methyl 5-bromo-2-(3-methyl-1,2,4-triazol-1-yl)benzoate is COC(=O)c1cc(Br)ccc1-n1cnc(C)n1.
What is the InChIKey of methyl 5-bromo-2-(3-methyl-1,2,4-triazol-1-yl)benzoate?
The InChIKey is BBDUXYHSIWBRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-7-13-6-15(14-7)10-4-3-8(12)5-9(10)11(16)17-2/h3-6H,1-2H3.
What are the key properties of methyl 5-bromo-2-(3-methyl-1,2,4-triazol-1-yl)benzoate?
methyl 5-bromo-2-(3-methyl-1,2,4-triazol-1-yl)benzoate has a molecular weight of 296.12 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(3-methyl-1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 166607503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).