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

C10H7BrFN3O3S — CID 55130120

IUPAC2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1-c1ccc(Br)cc1F
InChIInChI=1S/C10H7BrFN3O3S/c11-5-1-2-7(6(12)3-5)15-9(18)13-14-10(15)19-4-8(16)17/h1-3H,4H2,(H,13,18)(H,16,17)
InChIKeyGHMYVTNPQQOOBB-UHFFFAOYSA-N
MW348.15 g/mol
LogP1.64
Rot. Bonds4

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

2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 55130120) has the molecular formula C10H7BrFN3O3S and a molecular weight of 348.15 g/mol. Its IUPAC name is 2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID55130120
Molecular FormulaC10H7BrFN3O3S
Molecular Weight348.15 g/mol
Exact Mass346.94
IUPAC Name2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1-c1ccc(Br)cc1F
InChIInChI=1S/C10H7BrFN3O3S/c11-5-1-2-7(6(12)3-5)15-9(18)13-14-10(15)19-4-8(16)17/h1-3H,4H2,(H,13,18)(H,16,17)
InChIKeyGHMYVTNPQQOOBB-UHFFFAOYSA-N
XLogP1.64
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(4-bromo-2-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2531965
N-(4-bromo-2-fluorophenyl)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8438828
(2S)-N-(4-bromo-2-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8460436
(2R)-N-(4-bromo-2-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8460437
(2S)-N-(4-bromo-2-fluorophenyl)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8574286
(2R)-N-(4-bromo-2-fluorophenyl)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8574287
N-(4-bromo-2-fluorophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9346596
2-[[4-(4-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55129553
2-[[4-(2,4-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55129555
2-[[4-(2,5-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62895981
2-[[4-(3,4-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62895985
2-[[4-(2-bromo-4-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896194

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 55130120) is 2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(=O)n1-c1ccc(Br)cc1F.
What is the InChIKey of 2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GHMYVTNPQQOOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFN3O3S/c11-5-1-2-7(6(12)3-5)15-9(18)13-14-10(15)19-4-8(16)17/h1-3H,4H2,(H,13,18)(H,16,17).
What are the key properties of 2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 348.15 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 55130120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).