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

C11H10BrN3O4S — CID 82858749

IUPAC2-[[4-(3-bromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc(Br)cc(-n2c(SCC(=O)O)n[nH]c2=O)c1
InChIInChI=1S/C11H10BrN3O4S/c1-19-8-3-6(12)2-7(4-8)15-10(18)13-14-11(15)20-5-9(16)17/h2-4H,5H2,1H3,(H,13,18)(H,16,17)
InChIKeyODUPVNFSLPEMMM-UHFFFAOYSA-N
MW360.19 g/mol
LogP1.51
Rot. Bonds5

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

2-[[4-(3-bromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 82858749) has the molecular formula C11H10BrN3O4S and a molecular weight of 360.19 g/mol. Its IUPAC name is 2-[[4-(3-bromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-bromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID82858749
Molecular FormulaC11H10BrN3O4S
Molecular Weight360.19 g/mol
Exact Mass358.96
IUPAC Name2-[[4-(3-bromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc(Br)cc(-n2c(SCC(=O)O)n[nH]c2=O)c1
InChIInChI=1S/C11H10BrN3O4S/c1-19-8-3-6(12)2-7(4-8)15-10(18)13-14-11(15)20-5-9(16)17/h2-4H,5H2,1H3,(H,13,18)(H,16,17)
InChIKeyODUPVNFSLPEMMM-UHFFFAOYSA-N
XLogP1.51
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-(5-bromo-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114223154
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CID 63334369
2-[[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114840843
2-[[4-(2,4-dibromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103416880
2-[[4-(5-bromo-2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62898801
2-[[4-(2,5-dibromophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55129885
2-[[5-oxo-4-(3-propan-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896570
2-[[4-[4-(difluoromethoxy)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896167
2-[[4-(4-bromo-2-cyanophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82713310
2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063465
2-[(4-amino-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 63748539
2-[[4-(4-fluoro-2-iodophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-bromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(3-bromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 82858749) is 2-[[4-(3-bromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(3-bromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(3-bromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1cc(Br)cc(-n2c(SCC(=O)O)n[nH]c2=O)c1.
What is the InChIKey of 2-[[4-(3-bromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ODUPVNFSLPEMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O4S/c1-19-8-3-6(12)2-7(4-8)15-10(18)13-14-11(15)20-5-9(16)17/h2-4H,5H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 2-[[4-(3-bromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(3-bromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 360.19 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-bromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 82858749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).