3-ethyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione

C13H22N4S — CID 65470517

IUPAC3-ethyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1C1CC2CCCC(C1)N2C
InChIInChI=1S/C13H22N4S/c1-3-12-14-15-13(18)17(12)11-7-9-5-4-6-10(8-11)16(9)2/h9-11H,3-8H2,1-2H3,(H,15,18)
InChIKeyRUPLBASMQUYLTF-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.69
Rot. Bonds2

About 3-ethyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione

3-ethyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 65470517) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-ethyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID65470517
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name3-ethyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1C1CC2CCCC(C1)N2C
InChIInChI=1S/C13H22N4S/c1-3-12-14-15-13(18)17(12)11-7-9-5-4-6-10(8-11)16(9)2/h9-11H,3-8H2,1-2H3,(H,15,18)
InChIKeyRUPLBASMQUYLTF-UHFFFAOYSA-N
XLogP2.69
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.69
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-ethyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione (CID 65470517) is 3-ethyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1C1CC2CCCC(C1)N2C.
What is the InChIKey of 3-ethyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RUPLBASMQUYLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-3-12-14-15-13(18)17(12)11-7-9-5-4-6-10(8-11)16(9)2/h9-11H,3-8H2,1-2H3,(H,15,18).
What are the key properties of 3-ethyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione?
3-ethyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 266.41 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 65470517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).