3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione

C12H16N4O2S — CID 64571510

IUPAC3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(CCn2c(N)n[nH]c2=S)cc1OC
InChIInChI=1S/C12H16N4O2S/c1-17-9-4-3-8(7-10(9)18-2)5-6-16-11(13)14-15-12(16)19/h3-4,7H,5-6H2,1-2H3,(H2,13,14)(H,15,19)
InChIKeyQHYWJCITQSJSKY-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.78
Rot. Bonds5

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

3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 64571510) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID64571510
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(CCn2c(N)n[nH]c2=S)cc1OC
InChIInChI=1S/C12H16N4O2S/c1-17-9-4-3-8(7-10(9)18-2)5-6-16-11(13)14-15-12(16)19/h3-4,7H,5-6H2,1-2H3,(H2,13,14)(H,15,19)
InChIKeyQHYWJCITQSJSKY-UHFFFAOYSA-N
XLogP1.78
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-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

Related Compounds

3-amino-4-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 64572165
3-(5-chlorothiophen-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 17285000
3-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 64573235
3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 14007621
3-[1-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 17284992
6-[2-(3,4-dimethoxyphenyl)ethyl]-1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazine
CID 944065
3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 22830982
3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 80686439
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
3-amino-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 64573883
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 18104619
2-(3,4-dimethoxyphenyl)ethanamine;hydroiodide
CID 46741035

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (CID 64571510) is 3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is COc1ccc(CCn2c(N)n[nH]c2=S)cc1OC.
What is the InChIKey of 3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is QHYWJCITQSJSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-17-9-4-3-8(7-10(9)18-2)5-6-16-11(13)14-15-12(16)19/h3-4,7H,5-6H2,1-2H3,(H2,13,14)(H,15,19).
What are the key properties of 3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 280.35 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64571510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).