(2S,5S)-2-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[3.2.1]octan-7-one

C16H18N4O — CID 155202451

IUPAC(2S,5S)-2-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[3.2.1]octan-7-one
SMILESO=C1C[C@@H]2CC[C@@H](Cn3cc(-c4ccccc4)nn3)N1C2
InChIInChI=1S/C16H18N4O/c21-16-8-12-6-7-14(20(16)9-12)10-19-11-15(17-18-19)13-4-2-1-3-5-13/h1-5,11-12,14H,6-10H2/t12-,14-/m0/s1
InChIKeyXQMGIRJHVDDZES-JSGCOSHPSA-N
MW282.35 g/mol
LogP1.96
Rot. Bonds3

About (2S,5S)-2-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[3.2.1]octan-7-one

(2S,5S)-2-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[3.2.1]octan-7-one (PubChem CID 155202451) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is (2S,5S)-2-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5S)-2-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[3.2.1]octan-7-one
PubChem CID155202451
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name(2S,5S)-2-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[3.2.1]octan-7-one
SMILESO=C1C[C@@H]2CC[C@@H](Cn3cc(-c4ccccc4)nn3)N1C2
InChIInChI=1S/C16H18N4O/c21-16-8-12-6-7-14(20(16)9-12)10-19-11-15(17-18-19)13-4-2-1-3-5-13/h1-5,11-12,14H,6-10H2/t12-,14-/m0/s1
InChIKeyXQMGIRJHVDDZES-JSGCOSHPSA-N
XLogP1.96
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5S)-2-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[3.2.1]octan-7-one (CID 155202451) is (2S,5S)-2-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5S)-2-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5S)-2-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[3.2.1]octan-7-one is O=C1C[C@@H]2CC[C@@H](Cn3cc(-c4ccccc4)nn3)N1C2.
What is the InChIKey of (2S,5S)-2-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[3.2.1]octan-7-one?
The InChIKey is XQMGIRJHVDDZES-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H18N4O/c21-16-8-12-6-7-14(20(16)9-12)10-19-11-15(17-18-19)13-4-2-1-3-5-13/h1-5,11-12,14H,6-10H2/t12-,14-/m0/s1.
What are the key properties of (2S,5S)-2-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[3.2.1]octan-7-one?
(2S,5S)-2-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[3.2.1]octan-7-one has a molecular weight of 282.35 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 155202451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).