(2-methylsulfanylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C17H20N4OS — CID 121178048

IUPAC(2-methylsulfanylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCSc1ccccc1C(=O)N1C2CCC1CC(n1nccn1)C2
InChIInChI=1S/C17H20N4OS/c1-23-16-5-3-2-4-15(16)17(22)20-12-6-7-13(20)11-14(10-12)21-18-8-9-19-21/h2-5,8-9,12-14H,6-7,10-11H2,1H3
InChIKeyNOPJQQXRYLHQEZ-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.01
Rot. Bonds3

About (2-methylsulfanylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

(2-methylsulfanylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 121178048) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is (2-methylsulfanylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(2-methylsulfanylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID121178048
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name(2-methylsulfanylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCSc1ccccc1C(=O)N1C2CCC1CC(n1nccn1)C2
InChIInChI=1S/C17H20N4OS/c1-23-16-5-3-2-4-15(16)17(22)20-12-6-7-13(20)11-14(10-12)21-18-8-9-19-21/h2-5,8-9,12-14H,6-7,10-11H2,1H3
InChIKeyNOPJQQXRYLHQEZ-UHFFFAOYSA-N
XLogP3.01
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (2-methylsulfanylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 121178048) is (2-methylsulfanylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (2-methylsulfanylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (2-methylsulfanylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is CSc1ccccc1C(=O)N1C2CCC1CC(n1nccn1)C2.
What is the InChIKey of (2-methylsulfanylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is NOPJQQXRYLHQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-23-16-5-3-2-4-15(16)17(22)20-12-6-7-13(20)11-14(10-12)21-18-8-9-19-21/h2-5,8-9,12-14H,6-7,10-11H2,1H3.
What are the key properties of (2-methylsulfanylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(2-methylsulfanylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 328.44 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 121178048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).