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

C7H14N3OS+ — CID 69453612

IUPAC4-(1-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione
SMILESCOC(C)[n+]1c(C)n(C)[nH]c1=S
InChIInChI=1S/C7H13N3OS/c1-5-9(3)8-7(12)10(5)6(2)11-4/h6H,1-4H3/p+1
InChIKeyRRKHRGPFQRHHGB-UHFFFAOYSA-O
MW188.28 g/mol
LogP0.84
Rot. Bonds2

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

4-(1-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione (PubChem CID 69453612) has the molecular formula C7H14N3OS+ and a molecular weight of 188.28 g/mol. Its IUPAC name is 4-(1-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione.

Molecular Properties

Compound Name4-(1-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione
PubChem CID69453612
Molecular FormulaC7H14N3OS+
Molecular Weight188.28 g/mol
Exact Mass188.09
IUPAC Name4-(1-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione
SMILESCOC(C)[n+]1c(C)n(C)[nH]c1=S
InChIInChI=1S/C7H13N3OS/c1-5-9(3)8-7(12)10(5)6(2)11-4/h6H,1-4H3/p+1
InChIKeyRRKHRGPFQRHHGB-UHFFFAOYSA-O
XLogP0.84
TPSA33.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.28
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione?
The IUPAC name of 4-(1-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione (CID 69453612) is 4-(1-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione.
What is the SMILES notation for 4-(1-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione?
The canonical SMILES for 4-(1-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione is COC(C)[n+]1c(C)n(C)[nH]c1=S.
What is the InChIKey of 4-(1-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione?
The InChIKey is RRKHRGPFQRHHGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H13N3OS/c1-5-9(3)8-7(12)10(5)6(2)11-4/h6H,1-4H3/p+1.
What are the key properties of 4-(1-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione?
4-(1-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione has a molecular weight of 188.28 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione is sourced from PubChem (CID 69453612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).