[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C21H28N4O — CID 118764654

IUPAC[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCc1nc(-c2cccc(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)c2)nn1C
InChIInChI=1S/C21H28N4O/c1-14-22-18(23-24(14)5)15-7-6-8-16(9-15)19(26)25-13-21(4)11-17(25)10-20(2,3)12-21/h6-9,17H,10-13H2,1-5H3/t17-,21-/m1/s1
InChIKeyKUEWVLQAWALJPE-DYESRHJHSA-N
MW352.48 g/mol
LogP3.83
Rot. Bonds2

About [3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 118764654) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is [3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID118764654
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCc1nc(-c2cccc(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)c2)nn1C
InChIInChI=1S/C21H28N4O/c1-14-22-18(23-24(14)5)15-7-6-8-16(9-15)19(26)25-13-21(4)11-17(25)10-20(2,3)12-21/h6-9,17H,10-13H2,1-5H3/t17-,21-/m1/s1
InChIKeyKUEWVLQAWALJPE-DYESRHJHSA-N
XLogP3.83
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of [3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 118764654) is [3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for [3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for [3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is Cc1nc(-c2cccc(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)c2)nn1C.
What is the InChIKey of [3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is KUEWVLQAWALJPE-DYESRHJHSA-N. The full InChI is InChI=1S/C21H28N4O/c1-14-22-18(23-24(14)5)15-7-6-8-16(9-15)19(26)25-13-21(4)11-17(25)10-20(2,3)12-21/h6-9,17H,10-13H2,1-5H3/t17-,21-/m1/s1.
What are the key properties of [3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 352.48 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 118764654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).