3-azido-3-[2-phenyl-1-(4-phenyltriazol-2-yl)ethyl]oxolan-2-one

C20H18N6O2 — CID 10090798

IUPAC3-azido-3-[2-phenyl-1-(4-phenyltriazol-2-yl)ethyl]oxolan-2-one
SMILES[N-]=[N+]=NC1(C(Cc2ccccc2)n2ncc(-c3ccccc3)n2)CCOC1=O
InChIInChI=1S/C20H18N6O2/c21-25-24-20(11-12-28-19(20)27)18(13-15-7-3-1-4-8-15)26-22-14-17(23-26)16-9-5-2-6-10-16/h1-10,14,18H,11-13H2
InChIKeyLCGJLOBFPYOKHF-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.72
Rot. Bonds6

About 3-azido-3-[2-phenyl-1-(4-phenyltriazol-2-yl)ethyl]oxolan-2-one

3-azido-3-[2-phenyl-1-(4-phenyltriazol-2-yl)ethyl]oxolan-2-one (PubChem CID 10090798) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 3-azido-3-[2-phenyl-1-(4-phenyltriazol-2-yl)ethyl]oxolan-2-one.

Molecular Properties

Compound Name3-azido-3-[2-phenyl-1-(4-phenyltriazol-2-yl)ethyl]oxolan-2-one
PubChem CID10090798
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name3-azido-3-[2-phenyl-1-(4-phenyltriazol-2-yl)ethyl]oxolan-2-one
SMILES[N-]=[N+]=NC1(C(Cc2ccccc2)n2ncc(-c3ccccc3)n2)CCOC1=O
InChIInChI=1S/C20H18N6O2/c21-25-24-20(11-12-28-19(20)27)18(13-15-7-3-1-4-8-15)26-22-14-17(23-26)16-9-5-2-6-10-16/h1-10,14,18H,11-13H2
InChIKeyLCGJLOBFPYOKHF-UHFFFAOYSA-N
XLogP3.72
TPSA105.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-azido-3-[2-phenyl-1-(4-phenyltriazol-2-yl)ethyl]oxolan-2-one?
The IUPAC name of 3-azido-3-[2-phenyl-1-(4-phenyltriazol-2-yl)ethyl]oxolan-2-one (CID 10090798) is 3-azido-3-[2-phenyl-1-(4-phenyltriazol-2-yl)ethyl]oxolan-2-one.
What is the SMILES notation for 3-azido-3-[2-phenyl-1-(4-phenyltriazol-2-yl)ethyl]oxolan-2-one?
The canonical SMILES for 3-azido-3-[2-phenyl-1-(4-phenyltriazol-2-yl)ethyl]oxolan-2-one is [N-]=[N+]=NC1(C(Cc2ccccc2)n2ncc(-c3ccccc3)n2)CCOC1=O.
What is the InChIKey of 3-azido-3-[2-phenyl-1-(4-phenyltriazol-2-yl)ethyl]oxolan-2-one?
The InChIKey is LCGJLOBFPYOKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c21-25-24-20(11-12-28-19(20)27)18(13-15-7-3-1-4-8-15)26-22-14-17(23-26)16-9-5-2-6-10-16/h1-10,14,18H,11-13H2.
What are the key properties of 3-azido-3-[2-phenyl-1-(4-phenyltriazol-2-yl)ethyl]oxolan-2-one?
3-azido-3-[2-phenyl-1-(4-phenyltriazol-2-yl)ethyl]oxolan-2-one has a molecular weight of 374.40 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-3-[2-phenyl-1-(4-phenyltriazol-2-yl)ethyl]oxolan-2-one is sourced from PubChem (CID 10090798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).