tert-butyl 2-[(5-bromo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate

C8H12BrN3O2S — CID 126610166

IUPACtert-butyl 2-[(5-bromo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1n[nH]c(Br)n1
InChIInChI=1S/C8H12BrN3O2S/c1-8(2,3)14-5(13)4-15-7-10-6(9)11-12-7/h4H2,1-3H3,(H,10,11,12)
InChIKeyMOJQVIVVENMXQG-UHFFFAOYSA-N
MW294.17 g/mol
LogP2.00
Rot. Bonds3

About tert-butyl 2-[(5-bromo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate

tert-butyl 2-[(5-bromo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 126610166) has the molecular formula C8H12BrN3O2S and a molecular weight of 294.17 g/mol. Its IUPAC name is tert-butyl 2-[(5-bromo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5-bromo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID126610166
Molecular FormulaC8H12BrN3O2S
Molecular Weight294.17 g/mol
Exact Mass292.98
IUPAC Nametert-butyl 2-[(5-bromo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1n[nH]c(Br)n1
InChIInChI=1S/C8H12BrN3O2S/c1-8(2,3)14-5(13)4-15-7-10-6(9)11-12-7/h4H2,1-3H3,(H,10,11,12)
InChIKeyMOJQVIVVENMXQG-UHFFFAOYSA-N
XLogP2.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7878906
tert-butyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
CID 116688375
ethyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2489563
tert-butyl 2-(1-tert-butyltetrazol-5-yl)sulfanylacetate
CID 47124210
tert-butyl 2-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]sulfanylacetate
CID 116687827
5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 116686660
tert-butyl 2-(1H-pyrazolo[4,5-d]pyrimidin-7-ylsulfanyl)acetate
CID 139632188
tert-butyl 2-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]sulfanylacetate
CID 116687839
tert-butyl 2-[6-(ethylamino)pyrimidin-4-yl]sulfanylacetate
CID 116688327
tert-butyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate
CID 116687242
tert-butyl 2-(4-tert-butyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylacetate
CID 42797510
tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 47095527

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-bromo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[(5-bromo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 126610166) is tert-butyl 2-[(5-bromo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[(5-bromo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[(5-bromo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is CC(C)(C)OC(=O)CSc1n[nH]c(Br)n1.
What is the InChIKey of tert-butyl 2-[(5-bromo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is MOJQVIVVENMXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O2S/c1-8(2,3)14-5(13)4-15-7-10-6(9)11-12-7/h4H2,1-3H3,(H,10,11,12).
What are the key properties of tert-butyl 2-[(5-bromo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
tert-butyl 2-[(5-bromo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 294.17 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-bromo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 126610166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).