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

C12H11BrClN3O2S — CID 107939444

IUPAC2-[[5-(3-bromo-5-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1-c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H11BrClN3O2S/c1-2-17-11(7-3-8(13)5-9(14)4-7)15-16-12(17)20-6-10(18)19/h3-5H,2,6H2,1H3,(H,18,19)
InChIKeyGEYYANOWYFTXAK-UHFFFAOYSA-N
MW376.66 g/mol
LogP3.56
Rot. Bonds5

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

2-[[5-(3-bromo-5-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 107939444) has the molecular formula C12H11BrClN3O2S and a molecular weight of 376.66 g/mol. Its IUPAC name is 2-[[5-(3-bromo-5-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-bromo-5-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID107939444
Molecular FormulaC12H11BrClN3O2S
Molecular Weight376.66 g/mol
Exact Mass374.94
IUPAC Name2-[[5-(3-bromo-5-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1-c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H11BrClN3O2S/c1-2-17-11(7-3-8(13)5-9(14)4-7)15-16-12(17)20-6-10(18)19/h3-5H,2,6H2,1H3,(H,18,19)
InChIKeyGEYYANOWYFTXAK-UHFFFAOYSA-N
XLogP3.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.66
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263255
2-[[5-(4-chloro-3-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107989338
1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3917147
2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone
CID 92644502
2-[3-(carboxymethylsulfanyl)-5-(3-chlorophenyl)-1,2,4-triazol-4-yl]acetic acid
CID 56694766
2-[[5-(5-bromofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392518
2-[[5-(2-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392584
2-[[5-(2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392456
2-[[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392087
2-[[5-(3,5-difluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392773
N-(4-bromo-2-methylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5029928
2-[[4-benzyl-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 20896466

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-bromo-5-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-bromo-5-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 107939444) is 2-[[5-(3-bromo-5-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-bromo-5-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-bromo-5-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCn1c(SCC(=O)O)nnc1-c1cc(Cl)cc(Br)c1.
What is the InChIKey of 2-[[5-(3-bromo-5-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GEYYANOWYFTXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O2S/c1-2-17-11(7-3-8(13)5-9(14)4-7)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-(3-bromo-5-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-bromo-5-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 376.66 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-bromo-5-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 107939444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).