1-(4-fluorophenoxy)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

C13H13F4N3O2S — CID 112758365

IUPAC1-(4-fluorophenoxy)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCn1c(SCC(O)COc2ccc(F)cc2)nnc1C(F)(F)F
InChIInChI=1S/C13H13F4N3O2S/c1-20-11(13(15,16)17)18-19-12(20)23-7-9(21)6-22-10-4-2-8(14)3-5-10/h2-5,9,21H,6-7H2,1H3
InChIKeyANPQNNRDZUUUPW-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.51
Rot. Bonds6

About 1-(4-fluorophenoxy)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

1-(4-fluorophenoxy)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (PubChem CID 112758365) has the molecular formula C13H13F4N3O2S and a molecular weight of 351.33 g/mol. Its IUPAC name is 1-(4-fluorophenoxy)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-(4-fluorophenoxy)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
PubChem CID112758365
Molecular FormulaC13H13F4N3O2S
Molecular Weight351.33 g/mol
Exact Mass351.07
IUPAC Name1-(4-fluorophenoxy)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCn1c(SCC(O)COc2ccc(F)cc2)nnc1C(F)(F)F
InChIInChI=1S/C13H13F4N3O2S/c1-20-11(13(15,16)17)18-19-12(20)23-7-9(21)6-22-10-4-2-8(14)3-5-10/h2-5,9,21H,6-7H2,1H3
InChIKeyANPQNNRDZUUUPW-UHFFFAOYSA-N
XLogP2.51
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenoxy)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The IUPAC name of 1-(4-fluorophenoxy)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (CID 112758365) is 1-(4-fluorophenoxy)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for 1-(4-fluorophenoxy)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The canonical SMILES for 1-(4-fluorophenoxy)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is Cn1c(SCC(O)COc2ccc(F)cc2)nnc1C(F)(F)F.
What is the InChIKey of 1-(4-fluorophenoxy)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The InChIKey is ANPQNNRDZUUUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N3O2S/c1-20-11(13(15,16)17)18-19-12(20)23-7-9(21)6-22-10-4-2-8(14)3-5-10/h2-5,9,21H,6-7H2,1H3.
What are the key properties of 1-(4-fluorophenoxy)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
1-(4-fluorophenoxy)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol has a molecular weight of 351.33 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenoxy)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 112758365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).