2-[[4-(2,4-dibromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H9Br2N3O4S — CID 103416880

IUPAC2-[[4-(2,4-dibromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc(-n2c(SCC(=O)O)n[nH]c2=O)c(Br)cc1Br
InChIInChI=1S/C11H9Br2N3O4S/c1-20-8-3-7(5(12)2-6(8)13)16-10(19)14-15-11(16)21-4-9(17)18/h2-3H,4H2,1H3,(H,14,19)(H,17,18)
InChIKeyAWKWKIXJTJAUNG-UHFFFAOYSA-N
MW439.09 g/mol
LogP2.27
Rot. Bonds5

About 2-[[4-(2,4-dibromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(2,4-dibromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 103416880) has the molecular formula C11H9Br2N3O4S and a molecular weight of 439.09 g/mol. Its IUPAC name is 2-[[4-(2,4-dibromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2,4-dibromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID103416880
Molecular FormulaC11H9Br2N3O4S
Molecular Weight439.09 g/mol
Exact Mass436.87
IUPAC Name2-[[4-(2,4-dibromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc(-n2c(SCC(=O)O)n[nH]c2=O)c(Br)cc1Br
InChIInChI=1S/C11H9Br2N3O4S/c1-20-8-3-7(5(12)2-6(8)13)16-10(19)14-15-11(16)21-4-9(17)18/h2-3H,4H2,1H3,(H,14,19)(H,17,18)
InChIKeyAWKWKIXJTJAUNG-UHFFFAOYSA-N
XLogP2.27
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.09
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(2,4-dibromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-dibromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2,4-dibromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 103416880) is 2-[[4-(2,4-dibromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2,4-dibromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2,4-dibromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1cc(-n2c(SCC(=O)O)n[nH]c2=O)c(Br)cc1Br.
What is the InChIKey of 2-[[4-(2,4-dibromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is AWKWKIXJTJAUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2N3O4S/c1-20-8-3-7(5(12)2-6(8)13)16-10(19)14-15-11(16)21-4-9(17)18/h2-3H,4H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-[[4-(2,4-dibromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2,4-dibromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 439.09 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-dibromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 103416880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).