3,4,5-trimethyl-1,2,4-thiadiazol-4-ium

C5H9N2S+ — CID 22959951

IUPAC3,4,5-trimethyl-1,2,4-thiadiazol-4-ium
SMILESCc1nsc(C)[n+]1C
InChIInChI=1S/C5H9N2S/c1-4-6-8-5(2)7(4)3/h1-3H3/q+1
InChIKeyBAYUPKHMZOTMMC-UHFFFAOYSA-N
MW129.21 g/mol
LogP0.58
Rot. Bonds

About 3,4,5-trimethyl-1,2,4-thiadiazol-4-ium

3,4,5-trimethyl-1,2,4-thiadiazol-4-ium (PubChem CID 22959951) has the molecular formula C5H9N2S+ and a molecular weight of 129.21 g/mol. Its IUPAC name is 3,4,5-trimethyl-1,2,4-thiadiazol-4-ium.

Molecular Properties

Compound Name3,4,5-trimethyl-1,2,4-thiadiazol-4-ium
PubChem CID22959951
Molecular FormulaC5H9N2S+
Molecular Weight129.21 g/mol
Exact Mass129.05
IUPAC Name3,4,5-trimethyl-1,2,4-thiadiazol-4-ium
SMILESCc1nsc(C)[n+]1C
InChIInChI=1S/C5H9N2S/c1-4-6-8-5(2)7(4)3/h1-3H3/q+1
InChIKeyBAYUPKHMZOTMMC-UHFFFAOYSA-N
XLogP0.58
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.21
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethyl-1,2,4-thiadiazol-4-ium?
The IUPAC name of 3,4,5-trimethyl-1,2,4-thiadiazol-4-ium (CID 22959951) is 3,4,5-trimethyl-1,2,4-thiadiazol-4-ium.
What is the SMILES notation for 3,4,5-trimethyl-1,2,4-thiadiazol-4-ium?
The canonical SMILES for 3,4,5-trimethyl-1,2,4-thiadiazol-4-ium is Cc1nsc(C)[n+]1C.
What is the InChIKey of 3,4,5-trimethyl-1,2,4-thiadiazol-4-ium?
The InChIKey is BAYUPKHMZOTMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N2S/c1-4-6-8-5(2)7(4)3/h1-3H3/q+1.
What are the key properties of 3,4,5-trimethyl-1,2,4-thiadiazol-4-ium?
3,4,5-trimethyl-1,2,4-thiadiazol-4-ium has a molecular weight of 129.21 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyl-1,2,4-thiadiazol-4-ium is sourced from PubChem (CID 22959951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).