About 1-azidobicyclo[1.1.1]pentane;1-(1-bicyclo[1.1.1]pentanyl)-4-phenyltriazole;ethynylbenzene;tricyclo[1.1.1.01,3]pentane
1-azidobicyclo[1.1.1]pentane;1-(1-bicyclo[1.1.1]pentanyl)-4-phenyltriazole;ethynylbenzene;tricyclo[1.1.1.01,3]pentane (PubChem CID 161359866) has the molecular formula C31H32N6
and a molecular weight of 488.64 g/mol. Its IUPAC name is 1-azidobicyclo[1.1.1]pentane;1-(1-bicyclo[1.1.1]pentanyl)-4-phenyltriazole;ethynylbenzene;tricyclo[1.1.1.01,3]pentane.
Molecular Properties
| Compound Name | 1-azidobicyclo[1.1.1]pentane;1-(1-bicyclo[1.1.1]pentanyl)-4-phenyltriazole;ethynylbenzene;tricyclo[1.1.1.01,3]pentane |
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| PubChem CID | 161359866 |
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| Molecular Formula | C31H32N6 |
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| Molecular Weight | 488.64 g/mol |
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| Exact Mass | 488.27 |
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| IUPAC Name | 1-azidobicyclo[1.1.1]pentane;1-(1-bicyclo[1.1.1]pentanyl)-4-phenyltriazole;ethynylbenzene;tricyclo[1.1.1.01,3]pentane |
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| SMILES | C#Cc1ccccc1.C1C23CC12C3.[N-]=[N+]=NC12CC(C1)C2.c1ccc(-c2cn(C34CC(C3)C4)nn2)cc1 |
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| InChI | InChI=1S/C13H13N3.C8H6.C5H7N3.C5H6/c1-2-4-11(5-3-1)12-9-16(15-14-12)13-6-10(7-13)8-13;1-2-8-6-4-3-5-7-8;6-8-7-5-1-4(2-5)3-5;1-4-2-5(1,4)3-4/h1-5,9-10H,6-8H2;1,3-7H;4H,1-3H2;1-3H2 |
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| InChIKey | VPANJASVVZPBQT-UHFFFAOYSA-N |
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| XLogP | 7.14 |
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| TPSA | 79.47 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 488.64 |
| LogP ≤ 5 | 7.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 1-azidobicyclo[1.1.1]pentane;1-(1-bicyclo[1.1.1]pentanyl)-4-phenyltriazole;ethynylbenzene;tricyclo[1.1.1.01,3]pentane with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-azidobicyclo[1.1.1]pentane;1-(1-bicyclo[1.1.1]pentanyl)-4-phenyltriazole;ethynylbenzene;tricyclo[1.1.1.01,3]pentane?
The IUPAC name of 1-azidobicyclo[1.1.1]pentane;1-(1-bicyclo[1.1.1]pentanyl)-4-phenyltriazole;ethynylbenzene;tricyclo[1.1.1.01,3]pentane (CID 161359866) is 1-azidobicyclo[1.1.1]pentane;1-(1-bicyclo[1.1.1]pentanyl)-4-phenyltriazole;ethynylbenzene;tricyclo[1.1.1.01,3]pentane.
What is the SMILES notation for 1-azidobicyclo[1.1.1]pentane;1-(1-bicyclo[1.1.1]pentanyl)-4-phenyltriazole;ethynylbenzene;tricyclo[1.1.1.01,3]pentane?
The canonical SMILES for 1-azidobicyclo[1.1.1]pentane;1-(1-bicyclo[1.1.1]pentanyl)-4-phenyltriazole;ethynylbenzene;tricyclo[1.1.1.01,3]pentane is C#Cc1ccccc1.C1C23CC12C3.[N-]=[N+]=NC12CC(C1)C2.c1ccc(-c2cn(C34CC(C3)C4)nn2)cc1.
What is the InChIKey of 1-azidobicyclo[1.1.1]pentane;1-(1-bicyclo[1.1.1]pentanyl)-4-phenyltriazole;ethynylbenzene;tricyclo[1.1.1.01,3]pentane?
The InChIKey is VPANJASVVZPBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3.C8H6.C5H7N3.C5H6/c1-2-4-11(5-3-1)12-9-16(15-14-12)13-6-10(7-13)8-13;1-2-8-6-4-3-5-7-8;6-8-7-5-1-4(2-5)3-5;1-4-2-5(1,4)3-4/h1-5,9-10H,6-8H2;1,3-7H;4H,1-3H2;1-3H2.
What are the key properties of 1-azidobicyclo[1.1.1]pentane;1-(1-bicyclo[1.1.1]pentanyl)-4-phenyltriazole;ethynylbenzene;tricyclo[1.1.1.01,3]pentane?
1-azidobicyclo[1.1.1]pentane;1-(1-bicyclo[1.1.1]pentanyl)-4-phenyltriazole;ethynylbenzene;tricyclo[1.1.1.01,3]pentane has a molecular weight of 488.64 g/mol, XLogP of 7.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azidobicyclo[1.1.1]pentane;1-(1-bicyclo[1.1.1]pentanyl)-4-phenyltriazole;ethynylbenzene;tricyclo[1.1.1.01,3]pentane is sourced from PubChem (CID 161359866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).