ethyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

C12H12BrN3O2S — CID 2489563

IUPACethyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c(-c2ccc(Br)cc2)n1
InChIInChI=1S/C12H12BrN3O2S/c1-2-18-10(17)7-19-12-14-11(15-16-12)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,15,16)
InChIKeyAJYFDTWELXVKPC-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.89
Rot. Bonds5

About ethyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2489563) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is ethyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2489563
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Nameethyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c(-c2ccc(Br)cc2)n1
InChIInChI=1S/C12H12BrN3O2S/c1-2-18-10(17)7-19-12-14-11(15-16-12)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,15,16)
InChIKeyAJYFDTWELXVKPC-UHFFFAOYSA-N
XLogP2.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2161495
1-(3-bromophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7818863
ethyl 1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 7818661
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
(2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
CID 100516083
methyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 4580280
2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2528117
2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 5022727
N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896574
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7557040
(2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 100515716
N-(4-bromo-2-methylphenyl)-2-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 17495984

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2489563) is ethyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1n[nH]c(-c2ccc(Br)cc2)n1.
What is the InChIKey of ethyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is AJYFDTWELXVKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-2-18-10(17)7-19-12-14-11(15-16-12)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,15,16).
What are the key properties of ethyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 342.22 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2489563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).