4-[[5-[4-(1,2,4-triazol-1-yl)butyl]pyrazin-2-yl]oxymethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole

C23H21F3N6O3 — CID 68938390

IUPAC4-[[5-[4-(1,2,4-triazol-1-yl)butyl]pyrazin-2-yl]oxymethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
SMILESFC(F)(F)Oc1ccc(C=Cc2nc(COc3cnc(CCCCn4cncn4)cn3)co2)cc1
InChIInChI=1S/C23H21F3N6O3/c24-23(25,26)35-20-7-4-17(5-8-20)6-9-21-31-19(13-33-21)14-34-22-12-28-18(11-29-22)3-1-2-10-32-16-27-15-30-32/h4-9,11-13,15-16H,1-3,10,14H2
InChIKeySJPBYQHURDEWRN-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.73
Rot. Bonds11

About 4-[[5-[4-(1,2,4-triazol-1-yl)butyl]pyrazin-2-yl]oxymethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole

4-[[5-[4-(1,2,4-triazol-1-yl)butyl]pyrazin-2-yl]oxymethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole (PubChem CID 68938390) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is 4-[[5-[4-(1,2,4-triazol-1-yl)butyl]pyrazin-2-yl]oxymethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[[5-[4-(1,2,4-triazol-1-yl)butyl]pyrazin-2-yl]oxymethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
PubChem CID68938390
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name4-[[5-[4-(1,2,4-triazol-1-yl)butyl]pyrazin-2-yl]oxymethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
SMILESFC(F)(F)Oc1ccc(C=Cc2nc(COc3cnc(CCCCn4cncn4)cn3)co2)cc1
InChIInChI=1S/C23H21F3N6O3/c24-23(25,26)35-20-7-4-17(5-8-20)6-9-21-31-19(13-33-21)14-34-22-12-28-18(11-29-22)3-1-2-10-32-16-27-15-30-32/h4-9,11-13,15-16H,1-3,10,14H2
InChIKeySJPBYQHURDEWRN-UHFFFAOYSA-N
XLogP4.73
TPSA100.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(1,2,4-triazol-1-yl)butyl]pyrazin-2-yl]oxymethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?
The IUPAC name of 4-[[5-[4-(1,2,4-triazol-1-yl)butyl]pyrazin-2-yl]oxymethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole (CID 68938390) is 4-[[5-[4-(1,2,4-triazol-1-yl)butyl]pyrazin-2-yl]oxymethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole.
What is the SMILES notation for 4-[[5-[4-(1,2,4-triazol-1-yl)butyl]pyrazin-2-yl]oxymethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?
The canonical SMILES for 4-[[5-[4-(1,2,4-triazol-1-yl)butyl]pyrazin-2-yl]oxymethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole is FC(F)(F)Oc1ccc(C=Cc2nc(COc3cnc(CCCCn4cncn4)cn3)co2)cc1.
What is the InChIKey of 4-[[5-[4-(1,2,4-triazol-1-yl)butyl]pyrazin-2-yl]oxymethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?
The InChIKey is SJPBYQHURDEWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c24-23(25,26)35-20-7-4-17(5-8-20)6-9-21-31-19(13-33-21)14-34-22-12-28-18(11-29-22)3-1-2-10-32-16-27-15-30-32/h4-9,11-13,15-16H,1-3,10,14H2.
What are the key properties of 4-[[5-[4-(1,2,4-triazol-1-yl)butyl]pyrazin-2-yl]oxymethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?
4-[[5-[4-(1,2,4-triazol-1-yl)butyl]pyrazin-2-yl]oxymethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 486.45 g/mol, XLogP of 4.73, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(1,2,4-triazol-1-yl)butyl]pyrazin-2-yl]oxymethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 68938390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).