2-[4-[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]ethyl 4-methylbenzenesulfonate

C25H20F3N5O5S — CID 137370308

IUPAC2-[4-[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc(-c3nc(-c4ccc(CN=[N+]=[N-])cc4)no3)cc2C(F)(F)F)cc1
InChIInChI=1S/C25H20F3N5O5S/c1-16-2-9-20(10-3-16)39(34,35)37-13-12-36-22-11-8-19(14-21(22)25(26,27)28)24-31-23(32-38-24)18-6-4-17(5-7-18)15-30-33-29/h2-11,14H,12-13,15H2,1H3
InChIKeyNUHHKKQNHWXWIK-UHFFFAOYSA-N
MW559.53 g/mol
LogP6.33
Rot. Bonds10

About 2-[4-[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]ethyl 4-methylbenzenesulfonate

2-[4-[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 137370308) has the molecular formula C25H20F3N5O5S and a molecular weight of 559.53 g/mol. Its IUPAC name is 2-[4-[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]ethyl 4-methylbenzenesulfonate
PubChem CID137370308
Molecular FormulaC25H20F3N5O5S
Molecular Weight559.53 g/mol
Exact Mass559.11
IUPAC Name2-[4-[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc(-c3nc(-c4ccc(CN=[N+]=[N-])cc4)no3)cc2C(F)(F)F)cc1
InChIInChI=1S/C25H20F3N5O5S/c1-16-2-9-20(10-3-16)39(34,35)37-13-12-36-22-11-8-19(14-21(22)25(26,27)28)24-31-23(32-38-24)18-6-4-17(5-7-18)15-30-33-29/h2-11,14H,12-13,15H2,1H3
InChIKeyNUHHKKQNHWXWIK-UHFFFAOYSA-N
XLogP6.33
TPSA140.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.53
LogP ≤ 56.33
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[4-[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]ethyl 4-methylbenzenesulfonate (CID 137370308) is 2-[4-[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2ccc(-c3nc(-c4ccc(CN=[N+]=[N-])cc4)no3)cc2C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is NUHHKKQNHWXWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O5S/c1-16-2-9-20(10-3-16)39(34,35)37-13-12-36-22-11-8-19(14-21(22)25(26,27)28)24-31-23(32-38-24)18-6-4-17(5-7-18)15-30-33-29/h2-11,14H,12-13,15H2,1H3.
What are the key properties of 2-[4-[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]ethyl 4-methylbenzenesulfonate?
2-[4-[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 559.53 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 137370308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).