3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C17H17F3N6O4 — CID 142275021

IUPAC3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cc(CCCOC2C(ON=[N+]=[N-])=CC(c3noc(C(F)(F)F)n3)=CC2C)on1
InChIInChI=1S/C17H17F3N6O4/c1-9-6-11(15-22-16(30-24-15)17(18,19)20)8-13(29-26-25-21)14(9)27-5-3-4-12-7-10(2)23-28-12/h6-9,14H,3-5H2,1-2H3
InChIKeyJKYHFBHWVGIPHM-UHFFFAOYSA-N
MW426.36 g/mol
LogP4.56
Rot. Bonds8

About 3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 142275021) has the molecular formula C17H17F3N6O4 and a molecular weight of 426.36 g/mol. Its IUPAC name is 3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID142275021
Molecular FormulaC17H17F3N6O4
Molecular Weight426.36 g/mol
Exact Mass426.13
IUPAC Name3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cc(CCCOC2C(ON=[N+]=[N-])=CC(c3noc(C(F)(F)F)n3)=CC2C)on1
InChIInChI=1S/C17H17F3N6O4/c1-9-6-11(15-22-16(30-24-15)17(18,19)20)8-13(29-26-25-21)14(9)27-5-3-4-12-7-10(2)23-28-12/h6-9,14H,3-5H2,1-2H3
InChIKeyJKYHFBHWVGIPHM-UHFFFAOYSA-N
XLogP4.56
TPSA132.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 142275021) is 3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Cc1cc(CCCOC2C(ON=[N+]=[N-])=CC(c3noc(C(F)(F)F)n3)=CC2C)on1.
What is the InChIKey of 3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is JKYHFBHWVGIPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O4/c1-9-6-11(15-22-16(30-24-15)17(18,19)20)8-13(29-26-25-21)14(9)27-5-3-4-12-7-10(2)23-28-12/h6-9,14H,3-5H2,1-2H3.
What are the key properties of 3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 426.36 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-azidooxy-3-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 142275021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).