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

C5H9N3OS — CID 104601948

IUPAC5-(methoxymethyl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCOCc1nc(=S)n(C)[nH]1
InChIInChI=1S/C5H9N3OS/c1-8-5(10)6-4(7-8)3-9-2/h3H2,1-2H3,(H,6,7,10)
InChIKeyROAVWQOVQXJCGU-UHFFFAOYSA-N
MW159.21 g/mol
LogP0.62
Rot. Bonds2

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

5-(methoxymethyl)-2-methyl-1H-1,2,4-triazole-3-thione (PubChem CID 104601948) has the molecular formula C5H9N3OS and a molecular weight of 159.21 g/mol. Its IUPAC name is 5-(methoxymethyl)-2-methyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(methoxymethyl)-2-methyl-1H-1,2,4-triazole-3-thione
PubChem CID104601948
Molecular FormulaC5H9N3OS
Molecular Weight159.21 g/mol
Exact Mass159.05
IUPAC Name5-(methoxymethyl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCOCc1nc(=S)n(C)[nH]1
InChIInChI=1S/C5H9N3OS/c1-8-5(10)6-4(7-8)3-9-2/h3H2,1-2H3,(H,6,7,10)
InChIKeyROAVWQOVQXJCGU-UHFFFAOYSA-N
XLogP0.62
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.62
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-(methoxymethyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-(methoxymethyl)-2-methyl-1H-1,2,4-triazole-3-thione (CID 104601948) is 5-(methoxymethyl)-2-methyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(methoxymethyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(methoxymethyl)-2-methyl-1H-1,2,4-triazole-3-thione is COCc1nc(=S)n(C)[nH]1.
What is the InChIKey of 5-(methoxymethyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The InChIKey is ROAVWQOVQXJCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3OS/c1-8-5(10)6-4(7-8)3-9-2/h3H2,1-2H3,(H,6,7,10).
What are the key properties of 5-(methoxymethyl)-2-methyl-1H-1,2,4-triazole-3-thione?
5-(methoxymethyl)-2-methyl-1H-1,2,4-triazole-3-thione has a molecular weight of 159.21 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-2-methyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 104601948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).