3-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

C21H21F4N3O2S — CID 2394303

IUPAC3-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCOC[C@@H](C)n1c(COc2ccccc2F)nnc1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F4N3O2S/c1-14(11-29-2)28-19(12-30-18-9-4-3-8-17(18)22)26-27-20(28)31-13-15-6-5-7-16(10-15)21(23,24)25/h3-10,14H,11-13H2,1-2H3/t14-/m1/s1
InChIKeyXNPSTTRSRXSUFS-CQSZACIVSA-N
MW455.48 g/mol
LogP5.51
Rot. Bonds9

About 3-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

3-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 2394303) has the molecular formula C21H21F4N3O2S and a molecular weight of 455.48 g/mol. Its IUPAC name is 3-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID2394303
Molecular FormulaC21H21F4N3O2S
Molecular Weight455.48 g/mol
Exact Mass455.13
IUPAC Name3-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCOC[C@@H](C)n1c(COc2ccccc2F)nnc1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F4N3O2S/c1-14(11-29-2)28-19(12-30-18-9-4-3-8-17(18)22)26-27-20(28)31-13-15-6-5-7-16(10-15)21(23,24)25/h3-10,14H,11-13H2,1-2H3/t14-/m1/s1
InChIKeyXNPSTTRSRXSUFS-CQSZACIVSA-N
XLogP5.51
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 42071901
2-[[5-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7634224
2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7634221
N'-acetyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 7634217
2-[[5-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7278190
2-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 25475906
N-cyclopropyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7634240
3-ethyl-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19716780
N-ethyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2425223
3-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 2423266
N-(4-acetylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2376377
3-[(2,5-dichlorophenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17304867

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (CID 2394303) is 3-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is XNPSTTRSRXSUFS-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21F4N3O2S/c1-14(11-29-2)28-19(12-30-18-9-4-3-8-17(18)22)26-27-20(28)31-13-15-6-5-7-16(10-15)21(23,24)25/h3-10,14H,11-13H2,1-2H3/t14-/m1/s1.
What are the key properties of 3-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
3-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 455.48 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 2394303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).