5-(1-methoxyethyl)-2-methyl-1H-1,2,4-triazole-3-thione

C6H11N3OS — CID 104601881

IUPAC5-(1-methoxyethyl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCOC(C)c1nc(=S)n(C)[nH]1
InChIInChI=1S/C6H11N3OS/c1-4(10-3)5-7-6(11)9(2)8-5/h4H,1-3H3,(H,7,8,11)
InChIKeyMEQOKJNVBKXMON-UHFFFAOYSA-N
MW173.24 g/mol
LogP1.19
Rot. Bonds2

About 5-(1-methoxyethyl)-2-methyl-1H-1,2,4-triazole-3-thione

5-(1-methoxyethyl)-2-methyl-1H-1,2,4-triazole-3-thione (PubChem CID 104601881) has the molecular formula C6H11N3OS and a molecular weight of 173.24 g/mol. Its IUPAC name is 5-(1-methoxyethyl)-2-methyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(1-methoxyethyl)-2-methyl-1H-1,2,4-triazole-3-thione
PubChem CID104601881
Molecular FormulaC6H11N3OS
Molecular Weight173.24 g/mol
Exact Mass173.06
IUPAC Name5-(1-methoxyethyl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCOC(C)c1nc(=S)n(C)[nH]1
InChIInChI=1S/C6H11N3OS/c1-4(10-3)5-7-6(11)9(2)8-5/h4H,1-3H3,(H,7,8,11)
InChIKeyMEQOKJNVBKXMON-UHFFFAOYSA-N
XLogP1.19
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methoxyethyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-(1-methoxyethyl)-2-methyl-1H-1,2,4-triazole-3-thione (CID 104601881) is 5-(1-methoxyethyl)-2-methyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(1-methoxyethyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(1-methoxyethyl)-2-methyl-1H-1,2,4-triazole-3-thione is COC(C)c1nc(=S)n(C)[nH]1.
What is the InChIKey of 5-(1-methoxyethyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The InChIKey is MEQOKJNVBKXMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3OS/c1-4(10-3)5-7-6(11)9(2)8-5/h4H,1-3H3,(H,7,8,11).
What are the key properties of 5-(1-methoxyethyl)-2-methyl-1H-1,2,4-triazole-3-thione?
5-(1-methoxyethyl)-2-methyl-1H-1,2,4-triazole-3-thione has a molecular weight of 173.24 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methoxyethyl)-2-methyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 104601881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).