2-[[4-(2-bromo-4,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C10H6BrF2N3O3S — CID 62896359

IUPAC2-[[4-(2-bromo-4,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1-c1c(F)cc(F)cc1Br
InChIInChI=1S/C10H6BrF2N3O3S/c11-5-1-4(12)2-6(13)8(5)16-9(19)14-15-10(16)20-3-7(17)18/h1-2H,3H2,(H,14,19)(H,17,18)
InChIKeyVEBGSURPKRRRJF-UHFFFAOYSA-N
MW366.14 g/mol
LogP1.78
Rot. Bonds4

About 2-[[4-(2-bromo-4,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(2-bromo-4,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 62896359) has the molecular formula C10H6BrF2N3O3S and a molecular weight of 366.14 g/mol. Its IUPAC name is 2-[[4-(2-bromo-4,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-bromo-4,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID62896359
Molecular FormulaC10H6BrF2N3O3S
Molecular Weight366.14 g/mol
Exact Mass364.93
IUPAC Name2-[[4-(2-bromo-4,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1-c1c(F)cc(F)cc1Br
InChIInChI=1S/C10H6BrF2N3O3S/c11-5-1-4(12)2-6(13)8(5)16-9(19)14-15-10(16)20-3-7(17)18/h1-2H,3H2,(H,14,19)(H,17,18)
InChIKeyVEBGSURPKRRRJF-UHFFFAOYSA-N
XLogP1.78
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.14
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(2-bromo-4,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-(2-Bromo-4,6-difluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 43347837
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-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55130120
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
2-[[4-(2,3-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896369
2-[[4-(3-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896571
2-[[5-oxo-4-(2,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62897295
2-[[5-oxo-4-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62897479
2-[[4-(2,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62897485

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-bromo-4,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-bromo-4,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 62896359) is 2-[[4-(2-bromo-4,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-bromo-4,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-bromo-4,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(=O)n1-c1c(F)cc(F)cc1Br.
What is the InChIKey of 2-[[4-(2-bromo-4,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VEBGSURPKRRRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF2N3O3S/c11-5-1-4(12)2-6(13)8(5)16-9(19)14-15-10(16)20-3-7(17)18/h1-2H,3H2,(H,14,19)(H,17,18).
What are the key properties of 2-[[4-(2-bromo-4,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-bromo-4,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 366.14 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-bromo-4,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62896359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).