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

C11H10BrN3O3S — CID 62898801

IUPAC2-[[4-(5-bromo-2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(Br)cc1-n1c(SCC(=O)O)n[nH]c1=O
InChIInChI=1S/C11H10BrN3O3S/c1-6-2-3-7(12)4-8(6)15-10(18)13-14-11(15)19-5-9(16)17/h2-4H,5H2,1H3,(H,13,18)(H,16,17)
InChIKeyBEXSMESWSXEEOQ-UHFFFAOYSA-N
MW344.19 g/mol
LogP1.81
Rot. Bonds4

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

2-[[4-(5-bromo-2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 62898801) has the molecular formula C11H10BrN3O3S and a molecular weight of 344.19 g/mol. Its IUPAC name is 2-[[4-(5-bromo-2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(5-bromo-2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID62898801
Molecular FormulaC11H10BrN3O3S
Molecular Weight344.19 g/mol
Exact Mass342.96
IUPAC Name2-[[4-(5-bromo-2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(Br)cc1-n1c(SCC(=O)O)n[nH]c1=O
InChIInChI=1S/C11H10BrN3O3S/c1-6-2-3-7(12)4-8(6)15-10(18)13-14-11(15)19-5-9(16)17/h2-4H,5H2,1H3,(H,13,18)(H,16,17)
InChIKeyBEXSMESWSXEEOQ-UHFFFAOYSA-N
XLogP1.81
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-bromo-2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(5-bromo-2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 62898801) is 2-[[4-(5-bromo-2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(5-bromo-2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(5-bromo-2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1ccc(Br)cc1-n1c(SCC(=O)O)n[nH]c1=O.
What is the InChIKey of 2-[[4-(5-bromo-2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is BEXSMESWSXEEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O3S/c1-6-2-3-7(12)4-8(6)15-10(18)13-14-11(15)19-5-9(16)17/h2-4H,5H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 2-[[4-(5-bromo-2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(5-bromo-2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 344.19 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-bromo-2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62898801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).