3-(dimethylamino)-4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione

C9H19N5S — CID 16767949

IUPAC3-(dimethylamino)-4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione
SMILESCN(C)CCCn1c(N(C)C)n[nH]c1=S
InChIInChI=1S/C9H19N5S/c1-12(2)6-5-7-14-8(13(3)4)10-11-9(14)15/h5-7H2,1-4H3,(H,11,15)
InChIKeySSXMGMPSLNPLBE-UHFFFAOYSA-N
MW229.35 g/mol
LogP0.96
Rot. Bonds5

About 3-(dimethylamino)-4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione

3-(dimethylamino)-4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione (PubChem CID 16767949) has the molecular formula C9H19N5S and a molecular weight of 229.35 g/mol. Its IUPAC name is 3-(dimethylamino)-4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(dimethylamino)-4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione
PubChem CID16767949
Molecular FormulaC9H19N5S
Molecular Weight229.35 g/mol
Exact Mass229.14
IUPAC Name3-(dimethylamino)-4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione
SMILESCN(C)CCCn1c(N(C)C)n[nH]c1=S
InChIInChI=1S/C9H19N5S/c1-12(2)6-5-7-14-8(13(3)4)10-11-9(14)15/h5-7H2,1-4H3,(H,11,15)
InChIKeySSXMGMPSLNPLBE-UHFFFAOYSA-N
XLogP0.96
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(dimethylamino)-4-[3-(dimethylamino)propyl]-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-(dimethylamino)-4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(dimethylamino)-4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione (CID 16767949) is 3-(dimethylamino)-4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(dimethylamino)-4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(dimethylamino)-4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione is CN(C)CCCn1c(N(C)C)n[nH]c1=S.
What is the InChIKey of 3-(dimethylamino)-4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is SSXMGMPSLNPLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5S/c1-12(2)6-5-7-14-8(13(3)4)10-11-9(14)15/h5-7H2,1-4H3,(H,11,15).
What are the key properties of 3-(dimethylamino)-4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione?
3-(dimethylamino)-4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 229.35 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16767949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).