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

C11H9BrClN3O2S — CID 114024661

IUPAC2-[[5-(2-bromo-4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1c(SCC(=O)O)nnc1-c1ccc(Cl)cc1Br
InChIInChI=1S/C11H9BrClN3O2S/c1-16-10(7-3-2-6(13)4-8(7)12)14-15-11(16)19-5-9(17)18/h2-4H,5H2,1H3,(H,17,18)
InChIKeyYZZLBZWAZPLEIS-UHFFFAOYSA-N
MW362.64 g/mol
LogP3.07
Rot. Bonds4

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

2-[[5-(2-bromo-4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 114024661) has the molecular formula C11H9BrClN3O2S and a molecular weight of 362.64 g/mol. Its IUPAC name is 2-[[5-(2-bromo-4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-bromo-4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID114024661
Molecular FormulaC11H9BrClN3O2S
Molecular Weight362.64 g/mol
Exact Mass360.93
IUPAC Name2-[[5-(2-bromo-4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1c(SCC(=O)O)nnc1-c1ccc(Cl)cc1Br
InChIInChI=1S/C11H9BrClN3O2S/c1-16-10(7-3-2-6(13)4-8(7)12)14-15-11(16)19-5-9(17)18/h2-4H,5H2,1H3,(H,17,18)
InChIKeyYZZLBZWAZPLEIS-UHFFFAOYSA-N
XLogP3.07
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.64
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[5-(4-chloro-2-methylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114028037
2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79021174
2-[[5-(2,4-dihydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136903959
2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018402
2-[[5-(2,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018474
2-[[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018417
N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126355383
N-(4-bromo-3-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126369170
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142
2-[1-(2-bromo-4-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343540
2-[[5-(4-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392825
3-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 9484451

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromo-4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-bromo-4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 114024661) is 2-[[5-(2-bromo-4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-bromo-4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-bromo-4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1c(SCC(=O)O)nnc1-c1ccc(Cl)cc1Br.
What is the InChIKey of 2-[[5-(2-bromo-4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is YZZLBZWAZPLEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3O2S/c1-16-10(7-3-2-6(13)4-8(7)12)14-15-11(16)19-5-9(17)18/h2-4H,5H2,1H3,(H,17,18).
What are the key properties of 2-[[5-(2-bromo-4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-bromo-4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 362.64 g/mol, XLogP of 3.07, 4 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-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 114024661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).