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

C12H11BrN3O2S- — CID 6943888

IUPAC2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)[O-])nnc1-c1ccccc1Br
InChIInChI=1S/C12H12BrN3O2S/c1-2-16-11(8-5-3-4-6-9(8)13)14-15-12(16)19-7-10(17)18/h3-6H,2,7H2,1H3,(H,17,18)/p-1
InChIKeyDTGYSTTUKFUINS-UHFFFAOYSA-M
MW341.21 g/mol
LogP1.57
Rot. Bonds5

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

2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 6943888) has the molecular formula C12H11BrN3O2S- and a molecular weight of 341.21 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID6943888
Molecular FormulaC12H11BrN3O2S-
Molecular Weight341.21 g/mol
Exact Mass339.98
IUPAC Name2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)[O-])nnc1-c1ccccc1Br
InChIInChI=1S/C12H12BrN3O2S/c1-2-16-11(8-5-3-4-6-9(8)13)14-15-12(16)19-7-10(17)18/h3-6H,2,7H2,1H3,(H,17,18)/p-1
InChIKeyDTGYSTTUKFUINS-UHFFFAOYSA-M
XLogP1.57
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1373261
2-[[5-(2-bromophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392815
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6952093
3-(2-bromophenyl)-5-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 57475421
2-[[5-(2-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392584
2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 2479075
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 78774478
N-benzhydryl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 24574107
3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 7321086
2-[[5-(2-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 1457386
3-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 9484451
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 34014824

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 6943888) is 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(SCC(=O)[O-])nnc1-c1ccccc1Br.
What is the InChIKey of 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is DTGYSTTUKFUINS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12BrN3O2S/c1-2-16-11(8-5-3-4-6-9(8)13)14-15-12(16)19-7-10(17)18/h3-6H,2,7H2,1H3,(H,17,18)/p-1.
What are the key properties of 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 341.21 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 6943888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).