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

C11H10BrN3O3S — CID 28693306

IUPAC2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(COc2ccc(Br)cc2)n1
InChIInChI=1S/C11H10BrN3O3S/c12-7-1-3-8(4-2-7)18-5-9-13-11(15-14-9)19-6-10(16)17/h1-4H,5-6H2,(H,16,17)(H,13,14,15)
InChIKeyNSTBZJVMWJSUKM-UHFFFAOYSA-N
MW344.19 g/mol
LogP2.32
Rot. Bonds6

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

2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 28693306) has the molecular formula C11H10BrN3O3S and a molecular weight of 344.19 g/mol. Its IUPAC name is 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID28693306
Molecular FormulaC11H10BrN3O3S
Molecular Weight344.19 g/mol
Exact Mass342.96
IUPAC Name2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(COc2ccc(Br)cc2)n1
InChIInChI=1S/C11H10BrN3O3S/c12-7-1-3-8(4-2-7)18-5-9-13-11(15-14-9)19-6-10(16)17/h1-4H,5-6H2,(H,16,17)(H,13,14,15)
InChIKeyNSTBZJVMWJSUKM-UHFFFAOYSA-N
XLogP2.32
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2126186
2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 2118314
4-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
CID 100516590
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
CID 2438363
N-(ethylcarbamoyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2113627
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 29316962
N-(3,5-dichlorophenyl)-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378624
N-(2,6-dimethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378755
N-(4-bromo-3-methylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378959
ethyl 2-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]acetate
CID 46398052
N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4856656
5-[(4-chlorophenoxy)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 29316799

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 28693306) is 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(COc2ccc(Br)cc2)n1.
What is the InChIKey of 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is NSTBZJVMWJSUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O3S/c12-7-1-3-8(4-2-7)18-5-9-13-11(15-14-9)19-6-10(16)17/h1-4H,5-6H2,(H,16,17)(H,13,14,15).
What are the key properties of 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 344.19 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 28693306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).