2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol

C18H23F3N2O3S — CID 143622051

IUPAC2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol
SMILESCCCOCCCCOc1ccc(-c2nnc(CCO)s2)cc1C(F)(F)F
InChIInChI=1S/C18H23F3N2O3S/c1-2-9-25-10-3-4-11-26-15-6-5-13(12-14(15)18(19,20)21)17-23-22-16(27-17)7-8-24/h5-6,12,24H,2-4,7-11H2,1H3
InChIKeyDHMRDJIZBZOJIK-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.34
Rot. Bonds11

About 2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol

2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol (PubChem CID 143622051) has the molecular formula C18H23F3N2O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol
PubChem CID143622051
Molecular FormulaC18H23F3N2O3S
Molecular Weight404.45 g/mol
Exact Mass404.14
IUPAC Name2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol
SMILESCCCOCCCCOc1ccc(-c2nnc(CCO)s2)cc1C(F)(F)F
InChIInChI=1S/C18H23F3N2O3S/c1-2-9-25-10-3-4-11-26-15-6-5-13(12-14(15)18(19,20)21)17-23-22-16(27-17)7-8-24/h5-6,12,24H,2-4,7-11H2,1H3
InChIKeyDHMRDJIZBZOJIK-UHFFFAOYSA-N
XLogP4.34
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol?
The IUPAC name of 2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol (CID 143622051) is 2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol.
What is the SMILES notation for 2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol?
The canonical SMILES for 2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol is CCCOCCCCOc1ccc(-c2nnc(CCO)s2)cc1C(F)(F)F.
What is the InChIKey of 2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol?
The InChIKey is DHMRDJIZBZOJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3S/c1-2-9-25-10-3-4-11-26-15-6-5-13(12-14(15)18(19,20)21)17-23-22-16(27-17)7-8-24/h5-6,12,24H,2-4,7-11H2,1H3.
What are the key properties of 2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol?
2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol has a molecular weight of 404.45 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol is sourced from PubChem (CID 143622051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).