3-cyclopropyl-4-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-1,2,4-triazole-5-thione

C13H22N4S — CID 55135631

IUPAC3-cyclopropyl-4-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCC(CN1CCCC1)Cn1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C13H22N4S/c1-10(8-16-6-2-3-7-16)9-17-12(11-4-5-11)14-15-13(17)18/h10-11H,2-9H2,1H3,(H,15,18)
InChIKeyHYAFLLOFAJFGMB-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.55
Rot. Bonds5

About 3-cyclopropyl-4-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-1,2,4-triazole-5-thione

3-cyclopropyl-4-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 55135631) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-cyclopropyl-4-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID55135631
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name3-cyclopropyl-4-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCC(CN1CCCC1)Cn1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C13H22N4S/c1-10(8-16-6-2-3-7-16)9-17-12(11-4-5-11)14-15-13(17)18/h10-11H,2-9H2,1H3,(H,15,18)
InChIKeyHYAFLLOFAJFGMB-UHFFFAOYSA-N
XLogP2.55
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-cyclopropyl-4-(2-methyl-3-pyrrolidin-1-ylpropyl)-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-cyclopropyl-4-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-1,2,4-triazole-5-thione (CID 55135631) is 3-cyclopropyl-4-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-1,2,4-triazole-5-thione is CC(CN1CCCC1)Cn1c(C2CC2)n[nH]c1=S.
What is the InChIKey of 3-cyclopropyl-4-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HYAFLLOFAJFGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-10(8-16-6-2-3-7-16)9-17-12(11-4-5-11)14-15-13(17)18/h10-11H,2-9H2,1H3,(H,15,18).
What are the key properties of 3-cyclopropyl-4-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 266.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 55135631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).