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

C11H18N4S — CID 65470518

IUPAC4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCN1C2CCCC1CC(n1cn[nH]c1=S)C2
InChIInChI=1S/C11H18N4S/c1-14-8-3-2-4-9(14)6-10(5-8)15-7-12-13-11(15)16/h7-10H,2-6H2,1H3,(H,13,16)
InChIKeyUYFAJEXQCOYEOK-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.13
Rot. Bonds1

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

4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 65470518) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID65470518
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCN1C2CCCC1CC(n1cn[nH]c1=S)C2
InChIInChI=1S/C11H18N4S/c1-14-8-3-2-4-9(14)6-10(5-8)15-7-12-13-11(15)16/h7-10H,2-6H2,1H3,(H,13,16)
InChIKeyUYFAJEXQCOYEOK-UHFFFAOYSA-N
XLogP2.13
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.13
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 4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione (CID 65470518) is 4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione is CN1C2CCCC1CC(n1cn[nH]c1=S)C2.
What is the InChIKey of 4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UYFAJEXQCOYEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S/c1-14-8-3-2-4-9(14)6-10(5-8)15-7-12-13-11(15)16/h7-10H,2-6H2,1H3,(H,13,16).
What are the key properties of 4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione?
4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 238.36 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 65470518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).