2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole

C21H18FN5O2S — CID 2082746

IUPAC2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESC=CCn1c(COc2ccccc2F)nnc1SCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H18FN5O2S/c1-2-12-27-18(13-28-17-11-7-6-10-16(17)22)23-26-21(27)30-14-19-24-25-20(29-19)15-8-4-3-5-9-15/h2-11H,1,12-14H2
InChIKeyXNPXVFMJWAPJII-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.52
Rot. Bonds9

About 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole

2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 2082746) has the molecular formula C21H18FN5O2S and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID2082746
Molecular FormulaC21H18FN5O2S
Molecular Weight423.47 g/mol
Exact Mass423.12
IUPAC Name2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESC=CCn1c(COc2ccccc2F)nnc1SCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H18FN5O2S/c1-2-12-27-18(13-28-17-11-7-6-10-16(17)22)23-26-21(27)30-14-19-24-25-20(29-19)15-8-4-3-5-9-15/h2-11H,1,12-14H2
InChIKeyXNPXVFMJWAPJII-UHFFFAOYSA-N
XLogP4.52
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (CID 2082746) is 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is C=CCn1c(COc2ccccc2F)nnc1SCc1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is XNPXVFMJWAPJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S/c1-2-12-27-18(13-28-17-11-7-6-10-16(17)22)23-26-21(27)30-14-19-24-25-20(29-19)15-8-4-3-5-9-15/h2-11H,1,12-14H2.
What are the key properties of 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 423.47 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 2082746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).