methyl 2-bromo-6-(5-carbamoyl-2H-triazol-4-yl)benzoate

C11H9BrN4O3 — CID 169404868

IUPACmethyl 2-bromo-6-(5-carbamoyl-2H-triazol-4-yl)benzoate
SMILESCOC(=O)c1c(Br)cccc1-c1n[nH]nc1C(N)=O
InChIInChI=1S/C11H9BrN4O3/c1-19-11(18)7-5(3-2-4-6(7)12)8-9(10(13)17)15-16-14-8/h2-4H,1H3,(H2,13,17)(H,14,15,16)
InChIKeyGRSFLTFLXHMLKZ-UHFFFAOYSA-N
MW325.12 g/mol
LogP1.12
Rot. Bonds3

About methyl 2-bromo-6-(5-carbamoyl-2H-triazol-4-yl)benzoate

methyl 2-bromo-6-(5-carbamoyl-2H-triazol-4-yl)benzoate (PubChem CID 169404868) has the molecular formula C11H9BrN4O3 and a molecular weight of 325.12 g/mol. Its IUPAC name is methyl 2-bromo-6-(5-carbamoyl-2H-triazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-6-(5-carbamoyl-2H-triazol-4-yl)benzoate
PubChem CID169404868
Molecular FormulaC11H9BrN4O3
Molecular Weight325.12 g/mol
Exact Mass323.99
IUPAC Namemethyl 2-bromo-6-(5-carbamoyl-2H-triazol-4-yl)benzoate
SMILESCOC(=O)c1c(Br)cccc1-c1n[nH]nc1C(N)=O
InChIInChI=1S/C11H9BrN4O3/c1-19-11(18)7-5(3-2-4-6(7)12)8-9(10(13)17)15-16-14-8/h2-4H,1H3,(H2,13,17)(H,14,15,16)
InChIKeyGRSFLTFLXHMLKZ-UHFFFAOYSA-N
XLogP1.12
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-dimethylphenyl)-2H-triazole-4-carboxamide
CID 169402107
methyl 2-bromo-6-phenylbenzoate
CID 13352656
5-[2-bromo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 169404858
5-(2,6-dimethoxyphenyl)-2H-triazole-4-carboxamide
CID 169402103
ethyl 5-(2-bromo-6-methoxycarbonylphenyl)-2H-triazole-4-carboxylate
CID 169401872
5-(2-hydroxy-3-propan-2-ylphenyl)-2H-triazole-4-carboxamide
CID 169404898
5-(3-bromo-4-fluoro-2-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169404864
5-[2-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403701
methyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-hydroxybenzoate
CID 169402146
methyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxybenzoate
CID 169402123
5-[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403698
ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401473

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-6-(5-carbamoyl-2H-triazol-4-yl)benzoate?
The IUPAC name of methyl 2-bromo-6-(5-carbamoyl-2H-triazol-4-yl)benzoate (CID 169404868) is methyl 2-bromo-6-(5-carbamoyl-2H-triazol-4-yl)benzoate.
What is the SMILES notation for methyl 2-bromo-6-(5-carbamoyl-2H-triazol-4-yl)benzoate?
The canonical SMILES for methyl 2-bromo-6-(5-carbamoyl-2H-triazol-4-yl)benzoate is COC(=O)c1c(Br)cccc1-c1n[nH]nc1C(N)=O.
What is the InChIKey of methyl 2-bromo-6-(5-carbamoyl-2H-triazol-4-yl)benzoate?
The InChIKey is GRSFLTFLXHMLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O3/c1-19-11(18)7-5(3-2-4-6(7)12)8-9(10(13)17)15-16-14-8/h2-4H,1H3,(H2,13,17)(H,14,15,16).
What are the key properties of methyl 2-bromo-6-(5-carbamoyl-2H-triazol-4-yl)benzoate?
methyl 2-bromo-6-(5-carbamoyl-2H-triazol-4-yl)benzoate has a molecular weight of 325.12 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-6-(5-carbamoyl-2H-triazol-4-yl)benzoate is sourced from PubChem (CID 169404868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).