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

C12H20N4S — CID 65470134

IUPAC3-methyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1C1CC2CCCC(C1)N2C
InChIInChI=1S/C12H20N4S/c1-8-13-14-12(17)16(8)11-6-9-4-3-5-10(7-11)15(9)2/h9-11H,3-7H2,1-2H3,(H,14,17)
InChIKeyKDRQPJBIVZPSBG-UHFFFAOYSA-N
MW252.39 g/mol
LogP2.44
Rot. Bonds1

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

3-methyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 65470134) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 3-methyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID65470134
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name3-methyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1C1CC2CCCC(C1)N2C
InChIInChI=1S/C12H20N4S/c1-8-13-14-12(17)16(8)11-6-9-4-3-5-10(7-11)15(9)2/h9-11H,3-7H2,1-2H3,(H,14,17)
InChIKeyKDRQPJBIVZPSBG-UHFFFAOYSA-N
XLogP2.44
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 52.44
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-methyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione (CID 65470134) is 3-methyl-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-methyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1C1CC2CCCC(C1)N2C.
What is the InChIKey of 3-methyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KDRQPJBIVZPSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-8-13-14-12(17)16(8)11-6-9-4-3-5-10(7-11)15(9)2/h9-11H,3-7H2,1-2H3,(H,14,17).
What are the key properties of 3-methyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione?
3-methyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 252.39 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 65470134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).