3-(4-propan-2-yltriazol-1-yl)-8-sulfanyl-8-azabicyclo[3.2.1]octane

C12H20N4S — CID 91121246

IUPAC3-(4-propan-2-yltriazol-1-yl)-8-sulfanyl-8-azabicyclo[3.2.1]octane
SMILESCC(C)c1cn(C2CC3CCC(C2)N3S)nn1
InChIInChI=1S/C12H20N4S/c1-8(2)12-7-15(14-13-12)11-5-9-3-4-10(6-11)16(9)17/h7-11,17H,3-6H2,1-2H3
InChIKeyVVCFJDOETLKSDV-UHFFFAOYSA-N
MW252.39 g/mol
LogP2.41
Rot. Bonds2

About 3-(4-propan-2-yltriazol-1-yl)-8-sulfanyl-8-azabicyclo[3.2.1]octane

3-(4-propan-2-yltriazol-1-yl)-8-sulfanyl-8-azabicyclo[3.2.1]octane (PubChem CID 91121246) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 3-(4-propan-2-yltriazol-1-yl)-8-sulfanyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(4-propan-2-yltriazol-1-yl)-8-sulfanyl-8-azabicyclo[3.2.1]octane
PubChem CID91121246
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name3-(4-propan-2-yltriazol-1-yl)-8-sulfanyl-8-azabicyclo[3.2.1]octane
SMILESCC(C)c1cn(C2CC3CCC(C2)N3S)nn1
InChIInChI=1S/C12H20N4S/c1-8(2)12-7-15(14-13-12)11-5-9-3-4-10(6-11)16(9)17/h7-11,17H,3-6H2,1-2H3
InChIKeyVVCFJDOETLKSDV-UHFFFAOYSA-N
XLogP2.41
TPSA33.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-yltriazol-1-yl)-8-sulfanyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(4-propan-2-yltriazol-1-yl)-8-sulfanyl-8-azabicyclo[3.2.1]octane (CID 91121246) is 3-(4-propan-2-yltriazol-1-yl)-8-sulfanyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(4-propan-2-yltriazol-1-yl)-8-sulfanyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(4-propan-2-yltriazol-1-yl)-8-sulfanyl-8-azabicyclo[3.2.1]octane is CC(C)c1cn(C2CC3CCC(C2)N3S)nn1.
What is the InChIKey of 3-(4-propan-2-yltriazol-1-yl)-8-sulfanyl-8-azabicyclo[3.2.1]octane?
The InChIKey is VVCFJDOETLKSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-8(2)12-7-15(14-13-12)11-5-9-3-4-10(6-11)16(9)17/h7-11,17H,3-6H2,1-2H3.
What are the key properties of 3-(4-propan-2-yltriazol-1-yl)-8-sulfanyl-8-azabicyclo[3.2.1]octane?
3-(4-propan-2-yltriazol-1-yl)-8-sulfanyl-8-azabicyclo[3.2.1]octane has a molecular weight of 252.39 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-yltriazol-1-yl)-8-sulfanyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 91121246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).