3-(diethylamino)-4-ethyl-1H-1,2,4-triazole-5-thione

C8H16N4S — CID 16767729

IUPAC3-(diethylamino)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1n[nH]c(=S)n1CC
InChIInChI=1S/C8H16N4S/c1-4-11(5-2)7-9-10-8(13)12(7)6-3/h4-6H2,1-3H3,(H,10,13)
InChIKeyNESMIWBFNBACKC-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.81
Rot. Bonds4

About 3-(diethylamino)-4-ethyl-1H-1,2,4-triazole-5-thione

3-(diethylamino)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 16767729) has the molecular formula C8H16N4S and a molecular weight of 200.31 g/mol. Its IUPAC name is 3-(diethylamino)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(diethylamino)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID16767729
Molecular FormulaC8H16N4S
Molecular Weight200.31 g/mol
Exact Mass200.11
IUPAC Name3-(diethylamino)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1n[nH]c(=S)n1CC
InChIInChI=1S/C8H16N4S/c1-4-11(5-2)7-9-10-8(13)12(7)6-3/h4-6H2,1-3H3,(H,10,13)
InChIKeyNESMIWBFNBACKC-UHFFFAOYSA-N
XLogP1.81
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(diethylamino)-4-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

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(diethylamino)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 16767729) is 3-(diethylamino)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(diethylamino)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(diethylamino)-4-ethyl-1H-1,2,4-triazole-5-thione is CCN(CC)c1n[nH]c(=S)n1CC.
What is the InChIKey of 3-(diethylamino)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NESMIWBFNBACKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4S/c1-4-11(5-2)7-9-10-8(13)12(7)6-3/h4-6H2,1-3H3,(H,10,13).
What are the key properties of 3-(diethylamino)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(diethylamino)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 200.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16767729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).