4-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione

C11H19N5S — CID 63633608

IUPAC4-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1CN(c2n[nH]c(=S)n2C2CC2)CCN1C
InChIInChI=1S/C11H19N5S/c1-8-7-15(6-5-14(8)2)10-12-13-11(17)16(10)9-3-4-9/h8-9H,3-7H2,1-2H3,(H,13,17)
InChIKeyKTEGPKJPMMJIFO-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.42
Rot. Bonds2

About 4-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione

4-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 63633608) has the molecular formula C11H19N5S and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID63633608
Molecular FormulaC11H19N5S
Molecular Weight253.37 g/mol
Exact Mass253.14
IUPAC Name4-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1CN(c2n[nH]c(=S)n2C2CC2)CCN1C
InChIInChI=1S/C11H19N5S/c1-8-7-15(6-5-14(8)2)10-12-13-11(17)16(10)9-3-4-9/h8-9H,3-7H2,1-2H3,(H,13,17)
InChIKeyKTEGPKJPMMJIFO-UHFFFAOYSA-N
XLogP1.42
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-cyclopropyl-3-(3,4-dimethylpiperazin-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

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione (CID 63633608) is 4-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione is CC1CN(c2n[nH]c(=S)n2C2CC2)CCN1C.
What is the InChIKey of 4-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KTEGPKJPMMJIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5S/c1-8-7-15(6-5-14(8)2)10-12-13-11(17)16(10)9-3-4-9/h8-9H,3-7H2,1-2H3,(H,13,17).
What are the key properties of 4-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 253.37 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63633608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).