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

C7H14N3OS+ — CID 14849504

IUPAC4-(2-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione
SMILESCOCC[n+]1c(C)n(C)[nH]c1=S
InChIInChI=1S/C7H13N3OS/c1-6-9(2)8-7(12)10(6)4-5-11-3/h4-5H2,1-3H3/p+1
InChIKeyGRKLCHWPRVODTN-UHFFFAOYSA-O
MW188.28 g/mol
LogP0.33
Rot. Bonds3

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

4-(2-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione (PubChem CID 14849504) has the molecular formula C7H14N3OS+ and a molecular weight of 188.28 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione.

Molecular Properties

Compound Name4-(2-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione
PubChem CID14849504
Molecular FormulaC7H14N3OS+
Molecular Weight188.28 g/mol
Exact Mass188.09
IUPAC Name4-(2-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione
SMILESCOCC[n+]1c(C)n(C)[nH]c1=S
InChIInChI=1S/C7H13N3OS/c1-6-9(2)8-7(12)10(6)4-5-11-3/h4-5H2,1-3H3/p+1
InChIKeyGRKLCHWPRVODTN-UHFFFAOYSA-O
XLogP0.33
TPSA33.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.28
LogP ≤ 50.33
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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Related Compounds

5-(methoxymethyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 3283745
2-(2-hydroxyethyl)-3,4-dimethyl-1H-1,2,4-triazol-4-ium-5-thione
CID 58997890
2-ethyl-5-(methoxymethyl)-1H-1,2,4-triazole-3-thione
CID 91493590
5-[2-Methoxyethyl(methyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione
CID 118244877
4-(2-Methoxyethyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 12615427
4-(2,2-dimethoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione
CID 21917663
4-(1-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione
CID 69453612

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione?
The IUPAC name of 4-(2-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione (CID 14849504) is 4-(2-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione.
What is the SMILES notation for 4-(2-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione?
The canonical SMILES for 4-(2-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione is COCC[n+]1c(C)n(C)[nH]c1=S.
What is the InChIKey of 4-(2-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione?
The InChIKey is GRKLCHWPRVODTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H13N3OS/c1-6-9(2)8-7(12)10(6)4-5-11-3/h4-5H2,1-3H3/p+1.
What are the key properties of 4-(2-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione?
4-(2-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione has a molecular weight of 188.28 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione is sourced from PubChem (CID 14849504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).