triethyl-[2-[2-(1,2,4-oxadiazol-5-yl)ethylsulfanyl]-2-oxoethyl]azanium bromide

C12H22BrN3O2S — CID 167669885

IUPACtriethyl-[2-[2-(1,2,4-oxadiazol-5-yl)ethylsulfanyl]-2-oxoethyl]azanium bromide
SMILESCC[N+](CC)(CC)CC(=O)SCCc1ncno1.[Br-]
InChIInChI=1S/C12H22N3O2S.BrH/c1-4-15(5-2,6-3)9-12(16)18-8-7-11-13-10-14-17-11;/h10H,4-9H2,1-3H3;1H/q+1;/p-1
InChIKeyHKXNADGYCCJVAF-UHFFFAOYSA-M
MW352.30 g/mol
LogP-1.25
Rot. Bonds8

About triethyl-[2-[2-(1,2,4-oxadiazol-5-yl)ethylsulfanyl]-2-oxoethyl]azanium bromide

triethyl-[2-[2-(1,2,4-oxadiazol-5-yl)ethylsulfanyl]-2-oxoethyl]azanium bromide (PubChem CID 167669885) has the molecular formula C12H22BrN3O2S and a molecular weight of 352.30 g/mol. Its IUPAC name is triethyl-[2-[2-(1,2,4-oxadiazol-5-yl)ethylsulfanyl]-2-oxoethyl]azanium bromide.

Molecular Properties

Compound Nametriethyl-[2-[2-(1,2,4-oxadiazol-5-yl)ethylsulfanyl]-2-oxoethyl]azanium bromide
PubChem CID167669885
Molecular FormulaC12H22BrN3O2S
Molecular Weight352.30 g/mol
Exact Mass351.06
IUPAC Nametriethyl-[2-[2-(1,2,4-oxadiazol-5-yl)ethylsulfanyl]-2-oxoethyl]azanium bromide
SMILESCC[N+](CC)(CC)CC(=O)SCCc1ncno1.[Br-]
InChIInChI=1S/C12H22N3O2S.BrH/c1-4-15(5-2,6-3)9-12(16)18-8-7-11-13-10-14-17-11;/h10H,4-9H2,1-3H3;1H/q+1;/p-1
InChIKeyHKXNADGYCCJVAF-UHFFFAOYSA-M
XLogP-1.25
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 5-1.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl-[2-[2-(1,2,4-oxadiazol-5-yl)ethylsulfanyl]-2-oxoethyl]azanium bromide?
The IUPAC name of triethyl-[2-[2-(1,2,4-oxadiazol-5-yl)ethylsulfanyl]-2-oxoethyl]azanium bromide (CID 167669885) is triethyl-[2-[2-(1,2,4-oxadiazol-5-yl)ethylsulfanyl]-2-oxoethyl]azanium bromide.
What is the SMILES notation for triethyl-[2-[2-(1,2,4-oxadiazol-5-yl)ethylsulfanyl]-2-oxoethyl]azanium bromide?
The canonical SMILES for triethyl-[2-[2-(1,2,4-oxadiazol-5-yl)ethylsulfanyl]-2-oxoethyl]azanium bromide is CC[N+](CC)(CC)CC(=O)SCCc1ncno1.[Br-].
What is the InChIKey of triethyl-[2-[2-(1,2,4-oxadiazol-5-yl)ethylsulfanyl]-2-oxoethyl]azanium bromide?
The InChIKey is HKXNADGYCCJVAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22N3O2S.BrH/c1-4-15(5-2,6-3)9-12(16)18-8-7-11-13-10-14-17-11;/h10H,4-9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of triethyl-[2-[2-(1,2,4-oxadiazol-5-yl)ethylsulfanyl]-2-oxoethyl]azanium bromide?
triethyl-[2-[2-(1,2,4-oxadiazol-5-yl)ethylsulfanyl]-2-oxoethyl]azanium bromide has a molecular weight of 352.30 g/mol, XLogP of -1.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-[2-(1,2,4-oxadiazol-5-yl)ethylsulfanyl]-2-oxoethyl]azanium bromide is sourced from PubChem (CID 167669885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).