4-(2-methoxyethyl)-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate

C7H13N3OS — CID 14849503

IUPAC4-(2-methoxyethyl)-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
SMILESCOCC[n+]1c([S-])nn(C)c1C
InChIInChI=1S/C7H13N3OS/c1-6-9(2)8-7(12)10(6)4-5-11-3/h4-5H2,1-3H3
InChIKeyGRKLCHWPRVODTN-UHFFFAOYSA-N
MW187.27 g/mol
LogP-0.43
Rot. Bonds3

About 4-(2-methoxyethyl)-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate

4-(2-methoxyethyl)-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 14849503) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name4-(2-methoxyethyl)-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
PubChem CID14849503
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name4-(2-methoxyethyl)-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
SMILESCOCC[n+]1c([S-])nn(C)c1C
InChIInChI=1S/C7H13N3OS/c1-6-9(2)8-7(12)10(6)4-5-11-3/h4-5H2,1-3H3
InChIKeyGRKLCHWPRVODTN-UHFFFAOYSA-N
XLogP-0.43
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 4-(2-methoxyethyl)-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 4-(2-methoxyethyl)-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate (CID 14849503) is 4-(2-methoxyethyl)-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 4-(2-methoxyethyl)-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 4-(2-methoxyethyl)-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate is COCC[n+]1c([S-])nn(C)c1C.
What is the InChIKey of 4-(2-methoxyethyl)-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is GRKLCHWPRVODTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c1-6-9(2)8-7(12)10(6)4-5-11-3/h4-5H2,1-3H3.
What are the key properties of 4-(2-methoxyethyl)-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
4-(2-methoxyethyl)-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 187.27 g/mol, XLogP of -0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 14849503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).