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

C7H14N4OS — CID 61427390

IUPAC3-[2-methoxyethyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCOCCN(C)c1n[nH]c(=S)n1C
InChIInChI=1S/C7H14N4OS/c1-10(4-5-12-3)6-8-9-7(13)11(6)2/h4-5H2,1-3H3,(H,9,13)
InChIKeyIOSHZWMCOQNGMO-UHFFFAOYSA-N
MW202.28 g/mol
LogP0.56
Rot. Bonds4

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

3-[2-methoxyethyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 61427390) has the molecular formula C7H14N4OS and a molecular weight of 202.28 g/mol. Its IUPAC name is 3-[2-methoxyethyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-methoxyethyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID61427390
Molecular FormulaC7H14N4OS
Molecular Weight202.28 g/mol
Exact Mass202.09
IUPAC Name3-[2-methoxyethyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCOCCN(C)c1n[nH]c(=S)n1C
InChIInChI=1S/C7H14N4OS/c1-10(4-5-12-3)6-8-9-7(13)11(6)2/h4-5H2,1-3H3,(H,9,13)
InChIKeyIOSHZWMCOQNGMO-UHFFFAOYSA-N
XLogP0.56
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[2-methoxyethyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-methoxyethyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione (CID 61427390) is 3-[2-methoxyethyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-methoxyethyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-methoxyethyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione is COCCN(C)c1n[nH]c(=S)n1C.
What is the InChIKey of 3-[2-methoxyethyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is IOSHZWMCOQNGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4OS/c1-10(4-5-12-3)6-8-9-7(13)11(6)2/h4-5H2,1-3H3,(H,9,13).
What are the key properties of 3-[2-methoxyethyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[2-methoxyethyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 202.28 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61427390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).