4-ethyl-3-(3-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione

C9H16N4S — CID 61224454

IUPAC4-ethyl-3-(3-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N2CCC(C)C2)n[nH]c1=S
InChIInChI=1S/C9H16N4S/c1-3-13-8(10-11-9(13)14)12-5-4-7(2)6-12/h7H,3-6H2,1-2H3,(H,11,14)
InChIKeyXTOKIRIOQFAFHC-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.81
Rot. Bonds2

About 4-ethyl-3-(3-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione

4-ethyl-3-(3-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 61224454) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 4-ethyl-3-(3-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(3-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID61224454
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name4-ethyl-3-(3-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N2CCC(C)C2)n[nH]c1=S
InChIInChI=1S/C9H16N4S/c1-3-13-8(10-11-9(13)14)12-5-4-7(2)6-12/h7H,3-6H2,1-2H3,(H,11,14)
InChIKeyXTOKIRIOQFAFHC-UHFFFAOYSA-N
XLogP1.81
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-ethyl-3-(3-methylpyrrolidin-1-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

Related Compounds

4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 103501288
4-ethyl-3-(3-morpholin-4-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 55158404
4-ethyl-3-(3,4,5-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
CID 114538847
3-(azocan-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 43424246
3-(4-methylazepan-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 63623003
4-ethyl-3-(4-propan-2-ylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
CID 43645308
3-(8-azaspiro[4.5]decan-8-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 63159186
4-ethyl-3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
CID 63635001
3-(2-methyl-1,4-oxazepan-4-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 62973289
3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 62091285
4-ethyl-3-(3-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione
CID 43645553
3-(3-ethoxypiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 54989850

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(3-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(3-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione (CID 61224454) is 4-ethyl-3-(3-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(3-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(3-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione is CCn1c(N2CCC(C)C2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(3-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XTOKIRIOQFAFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-3-13-8(10-11-9(13)14)12-5-4-7(2)6-12/h7H,3-6H2,1-2H3,(H,11,14).
What are the key properties of 4-ethyl-3-(3-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(3-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 212.32 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61224454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).