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

C6H12N4OS — CID 118244877

IUPAC5-[2-methoxyethyl(methyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOCCN(C)c1nc(=S)[nH][nH]1
InChIInChI=1S/C6H12N4OS/c1-10(3-4-11-2)5-7-6(12)9-8-5/h3-4H2,1-2H3,(H2,7,8,9,12)
InChIKeyKLWCNNUNFZHTGP-UHFFFAOYSA-N
MW188.26 g/mol
LogP0.55
Rot. Bonds4

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

5-[2-methoxyethyl(methyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 118244877) has the molecular formula C6H12N4OS and a molecular weight of 188.26 g/mol. Its IUPAC name is 5-[2-methoxyethyl(methyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[2-methoxyethyl(methyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID118244877
Molecular FormulaC6H12N4OS
Molecular Weight188.26 g/mol
Exact Mass188.07
IUPAC Name5-[2-methoxyethyl(methyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOCCN(C)c1nc(=S)[nH][nH]1
InChIInChI=1S/C6H12N4OS/c1-10(3-4-11-2)5-7-6(12)9-8-5/h3-4H2,1-2H3,(H2,7,8,9,12)
InChIKeyKLWCNNUNFZHTGP-UHFFFAOYSA-N
XLogP0.55
TPSA56.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.26
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[2-methoxyethyl(methyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxyethyl(methyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[2-methoxyethyl(methyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione (CID 118244877) is 5-[2-methoxyethyl(methyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[2-methoxyethyl(methyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[2-methoxyethyl(methyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione is COCCN(C)c1nc(=S)[nH][nH]1.
What is the InChIKey of 5-[2-methoxyethyl(methyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is KLWCNNUNFZHTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4OS/c1-10(3-4-11-2)5-7-6(12)9-8-5/h3-4H2,1-2H3,(H2,7,8,9,12).
What are the key properties of 5-[2-methoxyethyl(methyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[2-methoxyethyl(methyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 188.26 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxyethyl(methyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 118244877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).