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

C12H16N4OS — CID 61427448

IUPAC3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOCCN(C)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C12H16N4OS/c1-15(8-9-17-2)11-13-14-12(18)16(11)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,18)
InChIKeyCWQAIGZVMCUYMU-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.01
Rot. Bonds5

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

3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 61427448) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID61427448
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOCCN(C)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C12H16N4OS/c1-15(8-9-17-2)11-13-14-12(18)16(11)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,18)
InChIKeyCWQAIGZVMCUYMU-UHFFFAOYSA-N
XLogP2.01
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-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 3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 61427448) is 3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione is COCCN(C)c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CWQAIGZVMCUYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-15(8-9-17-2)11-13-14-12(18)16(11)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,18).
What are the key properties of 3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 264.35 g/mol, XLogP of 2.01, 5 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-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61427448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).