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

C14H24N4S — CID 65470328

IUPAC4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1C1CC2CCCC(C1)N2C
InChIInChI=1S/C14H24N4S/c1-3-5-13-15-16-14(19)18(13)12-8-10-6-4-7-11(9-12)17(10)2/h10-12H,3-9H2,1-2H3,(H,16,19)
InChIKeyQHWYIMLYCQTBSM-UHFFFAOYSA-N
MW280.44 g/mol
LogP3.08
Rot. Bonds3

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

4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 65470328) has the molecular formula C14H24N4S and a molecular weight of 280.44 g/mol. Its IUPAC name is 4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID65470328
Molecular FormulaC14H24N4S
Molecular Weight280.44 g/mol
Exact Mass280.17
IUPAC Name4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1C1CC2CCCC(C1)N2C
InChIInChI=1S/C14H24N4S/c1-3-5-13-15-16-14(19)18(13)12-8-10-6-4-7-11(9-12)17(10)2/h10-12H,3-9H2,1-2H3,(H,16,19)
InChIKeyQHWYIMLYCQTBSM-UHFFFAOYSA-N
XLogP3.08
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 53.08
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)-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione (CID 65470328) is 4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1C1CC2CCCC(C1)N2C.
What is the InChIKey of 4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QHWYIMLYCQTBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4S/c1-3-5-13-15-16-14(19)18(13)12-8-10-6-4-7-11(9-12)17(10)2/h10-12H,3-9H2,1-2H3,(H,16,19).
What are the key properties of 4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione?
4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 280.44 g/mol, XLogP of 3.08, 3 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)-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 65470328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).