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

C11H20N4S — CID 43424255

IUPAC3-(2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N2CCCCC2C)n[nH]c1=S
InChIInChI=1S/C11H20N4S/c1-3-7-15-10(12-13-11(15)16)14-8-5-4-6-9(14)2/h9H,3-8H2,1-2H3,(H,13,16)
InChIKeyGTESRBNATUWZOH-UHFFFAOYSA-N
MW240.38 g/mol
LogP2.73
Rot. Bonds3

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

3-(2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 43424255) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 3-(2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID43424255
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name3-(2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N2CCCCC2C)n[nH]c1=S
InChIInChI=1S/C11H20N4S/c1-3-7-15-10(12-13-11(15)16)14-8-5-4-6-9(14)2/h9H,3-8H2,1-2H3,(H,13,16)
InChIKeyGTESRBNATUWZOH-UHFFFAOYSA-N
XLogP2.73
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 52.73
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-(2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 43424255) is 3-(2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(N2CCCCC2C)n[nH]c1=S.
What is the InChIKey of 3-(2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GTESRBNATUWZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-3-7-15-10(12-13-11(15)16)14-8-5-4-6-9(14)2/h9H,3-8H2,1-2H3,(H,13,16).
What are the key properties of 3-(2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 240.38 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43424255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).