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

C7H14N4S — CID 16767916

IUPAC3-(dimethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(N(C)C)n[nH]c1=S
InChIInChI=1S/C7H14N4S/c1-5(2)11-6(10(3)4)8-9-7(11)12/h5H,1-4H3,(H,9,12)
InChIKeyWPEIAEWZHWDDOF-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.59
Rot. Bonds2

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

3-(dimethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 16767916) has the molecular formula C7H14N4S and a molecular weight of 186.28 g/mol. Its IUPAC name is 3-(dimethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(dimethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID16767916
Molecular FormulaC7H14N4S
Molecular Weight186.28 g/mol
Exact Mass186.09
IUPAC Name3-(dimethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(N(C)C)n[nH]c1=S
InChIInChI=1S/C7H14N4S/c1-5(2)11-6(10(3)4)8-9-7(11)12/h5H,1-4H3,(H,9,12)
InChIKeyWPEIAEWZHWDDOF-UHFFFAOYSA-N
XLogP1.59
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(dimethylamino)-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-(dimethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(dimethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 16767916) is 3-(dimethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(dimethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(dimethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(N(C)C)n[nH]c1=S.
What is the InChIKey of 3-(dimethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is WPEIAEWZHWDDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S/c1-5(2)11-6(10(3)4)8-9-7(11)12/h5H,1-4H3,(H,9,12).
What are the key properties of 3-(dimethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(dimethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 186.28 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16767916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).