3-propyl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione

C13H24N4S — CID 54968329

IUPAC3-propyl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1C1CCN(CCC)CC1
InChIInChI=1S/C13H24N4S/c1-3-5-12-14-15-13(18)17(12)11-6-9-16(8-4-2)10-7-11/h11H,3-10H2,1-2H3,(H,15,18)
InChIKeyORZMYOBGJSEEQR-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.94
Rot. Bonds5

About 3-propyl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione

3-propyl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 54968329) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is 3-propyl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-propyl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID54968329
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name3-propyl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1C1CCN(CCC)CC1
InChIInChI=1S/C13H24N4S/c1-3-5-12-14-15-13(18)17(12)11-6-9-16(8-4-2)10-7-11/h11H,3-10H2,1-2H3,(H,15,18)
InChIKeyORZMYOBGJSEEQR-UHFFFAOYSA-N
XLogP2.94
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-propyl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione (CID 54968329) is 3-propyl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-propyl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-propyl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1C1CCN(CCC)CC1.
What is the InChIKey of 3-propyl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ORZMYOBGJSEEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-3-5-12-14-15-13(18)17(12)11-6-9-16(8-4-2)10-7-11/h11H,3-10H2,1-2H3,(H,15,18).
What are the key properties of 3-propyl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione?
3-propyl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 268.43 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 54968329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).