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

C22H22FN5O3S — CID 3679204

IUPAC2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCOCC(C)n1c(COc2ccccc2F)nnc1SCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C22H22FN5O3S/c1-15(12-29-2)28-19(13-30-18-11-7-6-10-17(18)23)24-27-22(28)32-14-20-25-26-21(31-20)16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3
InChIKeyCERCFIJAUPFXFF-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.55
Rot. Bonds10

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

2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 3679204) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID3679204
Molecular FormulaC22H22FN5O3S
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC Name2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCOCC(C)n1c(COc2ccccc2F)nnc1SCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C22H22FN5O3S/c1-15(12-29-2)28-19(13-30-18-11-7-6-10-17(18)23)24-27-22(28)32-14-20-25-26-21(31-20)16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3
InChIKeyCERCFIJAUPFXFF-UHFFFAOYSA-N
XLogP4.55
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (CID 3679204) is 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-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-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is COCC(C)n1c(COc2ccccc2F)nnc1SCc1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is CERCFIJAUPFXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c1-15(12-29-2)28-19(13-30-18-11-7-6-10-17(18)23)24-27-22(28)32-14-20-25-26-21(31-20)16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3.
What are the key properties of 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 455.52 g/mol, XLogP of 4.55, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 3679204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).