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

C12H24N4S — CID 29071567

IUPAC4-[3-(dimethylamino)-2,2-dimethylpropyl]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1CC(C)(C)CN(C)C
InChIInChI=1S/C12H24N4S/c1-6-7-10-13-14-11(17)16(10)9-12(2,3)8-15(4)5/h6-9H2,1-5H3,(H,14,17)
InChIKeyYQYHXZAQFWVODI-UHFFFAOYSA-N
MW256.42 g/mol
LogP2.48
Rot. Bonds6

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

4-[3-(dimethylamino)-2,2-dimethylpropyl]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 29071567) has the molecular formula C12H24N4S and a molecular weight of 256.42 g/mol. Its IUPAC name is 4-[3-(dimethylamino)-2,2-dimethylpropyl]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[3-(dimethylamino)-2,2-dimethylpropyl]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID29071567
Molecular FormulaC12H24N4S
Molecular Weight256.42 g/mol
Exact Mass256.17
IUPAC Name4-[3-(dimethylamino)-2,2-dimethylpropyl]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1CC(C)(C)CN(C)C
InChIInChI=1S/C12H24N4S/c1-6-7-10-13-14-11(17)16(10)9-12(2,3)8-15(4)5/h6-9H2,1-5H3,(H,14,17)
InChIKeyYQYHXZAQFWVODI-UHFFFAOYSA-N
XLogP2.48
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(dimethylamino)-2,2-dimethylpropyl]-3-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 4-[3-(dimethylamino)-2,2-dimethylpropyl]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[3-(dimethylamino)-2,2-dimethylpropyl]-3-propyl-1H-1,2,4-triazole-5-thione (CID 29071567) is 4-[3-(dimethylamino)-2,2-dimethylpropyl]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[3-(dimethylamino)-2,2-dimethylpropyl]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[3-(dimethylamino)-2,2-dimethylpropyl]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1CC(C)(C)CN(C)C.
What is the InChIKey of 4-[3-(dimethylamino)-2,2-dimethylpropyl]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is YQYHXZAQFWVODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4S/c1-6-7-10-13-14-11(17)16(10)9-12(2,3)8-15(4)5/h6-9H2,1-5H3,(H,14,17).
What are the key properties of 4-[3-(dimethylamino)-2,2-dimethylpropyl]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[3-(dimethylamino)-2,2-dimethylpropyl]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 256.42 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)-2,2-dimethylpropyl]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 29071567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).