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

C14H22N4S — CID 65470519

IUPAC3-cyclopropyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCN1C2CCCC1CC(n1c(C3CC3)n[nH]c1=S)C2
InChIInChI=1S/C14H22N4S/c1-17-10-3-2-4-11(17)8-12(7-10)18-13(9-5-6-9)15-16-14(18)19/h9-12H,2-8H2,1H3,(H,16,19)
InChIKeyNAHWVDGNLDKKDT-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.01
Rot. Bonds2

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

3-cyclopropyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 65470519) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-cyclopropyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID65470519
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC Name3-cyclopropyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCN1C2CCCC1CC(n1c(C3CC3)n[nH]c1=S)C2
InChIInChI=1S/C14H22N4S/c1-17-10-3-2-4-11(17)8-12(7-10)18-13(9-5-6-9)15-16-14(18)19/h9-12H,2-8H2,1H3,(H,16,19)
InChIKeyNAHWVDGNLDKKDT-UHFFFAOYSA-N
XLogP3.01
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.01
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-cyclopropyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione (CID 65470519) is 3-cyclopropyl-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-cyclopropyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione is CN1C2CCCC1CC(n1c(C3CC3)n[nH]c1=S)C2.
What is the InChIKey of 3-cyclopropyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NAHWVDGNLDKKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c1-17-10-3-2-4-11(17)8-12(7-10)18-13(9-5-6-9)15-16-14(18)19/h9-12H,2-8H2,1H3,(H,16,19).
What are the key properties of 3-cyclopropyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 278.42 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 65470519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).