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

C12H11BrFN3O2S — CID 65436581

IUPAC2-[[4-(4-bromo-3-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1-c1ccc(Br)c(F)c1
InChIInChI=1S/C12H11BrFN3O2S/c1-2-10-15-16-12(20-6-11(18)19)17(10)7-3-4-8(13)9(14)5-7/h3-5H,2,6H2,1H3,(H,18,19)
InChIKeyKPUFTYJPDZEAQS-UHFFFAOYSA-N
MW360.21 g/mol
LogP2.91
Rot. Bonds5

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

2-[[4-(4-bromo-3-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 65436581) has the molecular formula C12H11BrFN3O2S and a molecular weight of 360.21 g/mol. Its IUPAC name is 2-[[4-(4-bromo-3-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-bromo-3-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID65436581
Molecular FormulaC12H11BrFN3O2S
Molecular Weight360.21 g/mol
Exact Mass358.97
IUPAC Name2-[[4-(4-bromo-3-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1-c1ccc(Br)c(F)c1
InChIInChI=1S/C12H11BrFN3O2S/c1-2-10-15-16-12(20-6-11(18)19)17(10)7-3-4-8(13)9(14)5-7/h3-5H,2,6H2,1H3,(H,18,19)
InChIKeyKPUFTYJPDZEAQS-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[4-(4-bromo-2,5-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107613758
2-[1-(4-bromo-3-fluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81343262
2-[[4-(4-bromo-3-fluorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 65436380
2-[[4-(5-bromo-2-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43555900
2-[[5-ethyl-4-(3-fluoro-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79049359
2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074224
2-[[4-(3-bromo-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104779885
2-[[4-(3-cyanophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075333
2-[[5-ethyl-4-(4-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075095
2-[[5-ethyl-4-(4-fluoro-2-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79766989
2-[[4-(5-chloro-2-methylphenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074175
2-[[4-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61469956

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromo-3-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-bromo-3-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 65436581) is 2-[[4-(4-bromo-3-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-bromo-3-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-bromo-3-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1-c1ccc(Br)c(F)c1.
What is the InChIKey of 2-[[4-(4-bromo-3-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is KPUFTYJPDZEAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2S/c1-2-10-15-16-12(20-6-11(18)19)17(10)7-3-4-8(13)9(14)5-7/h3-5H,2,6H2,1H3,(H,18,19).
What are the key properties of 2-[[4-(4-bromo-3-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(4-bromo-3-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 360.21 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromo-3-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 65436581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).