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

C12H11BrFN3O2S — CID 115392584

IUPAC2-[[5-(2-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1-c1ccc(F)cc1Br
InChIInChI=1S/C12H11BrFN3O2S/c1-2-17-11(8-4-3-7(14)5-9(8)13)15-16-12(17)20-6-10(18)19/h3-5H,2,6H2,1H3,(H,18,19)
InChIKeyMWJYZBFUNRJEEK-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.04
Rot. Bonds5

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

2-[[5-(2-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392584) has the molecular formula C12H11BrFN3O2S and a molecular weight of 360.21 g/mol. Its IUPAC name is 2-[[5-(2-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392584
Molecular FormulaC12H11BrFN3O2S
Molecular Weight360.21 g/mol
Exact Mass358.97
IUPAC Name2-[[5-(2-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1-c1ccc(F)cc1Br
InChIInChI=1S/C12H11BrFN3O2S/c1-2-17-11(8-4-3-7(14)5-9(8)13)15-16-12(17)20-6-10(18)19/h3-5H,2,6H2,1H3,(H,18,19)
InChIKeyMWJYZBFUNRJEEK-UHFFFAOYSA-N
XLogP3.04
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[5-(2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392456
2-[[5-(2-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392217
2-[[5-(2-chloro-4-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392740
2-[[5-(5-bromofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392518
2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263255
2-[[5-(2-bromophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392815
2-[[4-ethyl-5-(2-fluoro-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392533
5-(2-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazole-3-sulfonamide
CID 113366385
2-[[5-(3-bromo-2-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107954393
2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6943888
2-[[5-(4-chloro-3-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107989338
2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018402

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392584) is 2-[[5-(2-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCn1c(SCC(=O)O)nnc1-c1ccc(F)cc1Br.
What is the InChIKey of 2-[[5-(2-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is MWJYZBFUNRJEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2S/c1-2-17-11(8-4-3-7(14)5-9(8)13)15-16-12(17)20-6-10(18)19/h3-5H,2,6H2,1H3,(H,18,19).
What are the key properties of 2-[[5-(2-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 360.21 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).