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

C9H18N4S — CID 16767628

IUPAC3-(diethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C9H18N4S/c1-5-12(6-2)8-10-11-9(14)13(8)7(3)4/h7H,5-6H2,1-4H3,(H,11,14)
InChIKeyXRVAGXARLUAMMQ-UHFFFAOYSA-N
MW214.34 g/mol
LogP2.37
Rot. Bonds4

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

3-(diethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 16767628) has the molecular formula C9H18N4S and a molecular weight of 214.34 g/mol. Its IUPAC name is 3-(diethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(diethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID16767628
Molecular FormulaC9H18N4S
Molecular Weight214.34 g/mol
Exact Mass214.13
IUPAC Name3-(diethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C9H18N4S/c1-5-12(6-2)8-10-11-9(14)13(8)7(3)4/h7H,5-6H2,1-4H3,(H,11,14)
InChIKeyXRVAGXARLUAMMQ-UHFFFAOYSA-N
XLogP2.37
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(diethylamino)-4-propan-2-yl-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-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(diethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 16767628) is 3-(diethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(diethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(diethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CCN(CC)c1n[nH]c(=S)n1C(C)C.
What is the InChIKey of 3-(diethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is XRVAGXARLUAMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S/c1-5-12(6-2)8-10-11-9(14)13(8)7(3)4/h7H,5-6H2,1-4H3,(H,11,14).
What are the key properties of 3-(diethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(diethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 214.34 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16767628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).