2-[1-(2,4-dibromo-5-methoxyphenyl)triazol-4-yl]acetic acid

C11H9Br2N3O3 — CID 107461227

IUPAC2-[1-(2,4-dibromo-5-methoxyphenyl)triazol-4-yl]acetic acid
SMILESCOc1cc(-n2cc(CC(=O)O)nn2)c(Br)cc1Br
InChIInChI=1S/C11H9Br2N3O3/c1-19-10-4-9(7(12)3-8(10)13)16-5-6(14-15-16)2-11(17)18/h3-5H,2H2,1H3,(H,17,18)
InChIKeyVXZHGXNDXVSHMN-UHFFFAOYSA-N
MW391.02 g/mol
LogP2.43
Rot. Bonds4

About 2-[1-(2,4-dibromo-5-methoxyphenyl)triazol-4-yl]acetic acid

2-[1-(2,4-dibromo-5-methoxyphenyl)triazol-4-yl]acetic acid (PubChem CID 107461227) has the molecular formula C11H9Br2N3O3 and a molecular weight of 391.02 g/mol. Its IUPAC name is 2-[1-(2,4-dibromo-5-methoxyphenyl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,4-dibromo-5-methoxyphenyl)triazol-4-yl]acetic acid
PubChem CID107461227
Molecular FormulaC11H9Br2N3O3
Molecular Weight391.02 g/mol
Exact Mass388.90
IUPAC Name2-[1-(2,4-dibromo-5-methoxyphenyl)triazol-4-yl]acetic acid
SMILESCOc1cc(-n2cc(CC(=O)O)nn2)c(Br)cc1Br
InChIInChI=1S/C11H9Br2N3O3/c1-19-10-4-9(7(12)3-8(10)13)16-5-6(14-15-16)2-11(17)18/h3-5H,2H2,1H3,(H,17,18)
InChIKeyVXZHGXNDXVSHMN-UHFFFAOYSA-N
XLogP2.43
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.02
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dibromo-5-methoxyphenyl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2,4-dibromo-5-methoxyphenyl)triazol-4-yl]acetic acid (CID 107461227) is 2-[1-(2,4-dibromo-5-methoxyphenyl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,4-dibromo-5-methoxyphenyl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2,4-dibromo-5-methoxyphenyl)triazol-4-yl]acetic acid is COc1cc(-n2cc(CC(=O)O)nn2)c(Br)cc1Br.
What is the InChIKey of 2-[1-(2,4-dibromo-5-methoxyphenyl)triazol-4-yl]acetic acid?
The InChIKey is VXZHGXNDXVSHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2N3O3/c1-19-10-4-9(7(12)3-8(10)13)16-5-6(14-15-16)2-11(17)18/h3-5H,2H2,1H3,(H,17,18).
What are the key properties of 2-[1-(2,4-dibromo-5-methoxyphenyl)triazol-4-yl]acetic acid?
2-[1-(2,4-dibromo-5-methoxyphenyl)triazol-4-yl]acetic acid has a molecular weight of 391.02 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dibromo-5-methoxyphenyl)triazol-4-yl]acetic acid is sourced from PubChem (CID 107461227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).