5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-thiadiazole

C16H11F3N2OS — CID 2739733

IUPAC5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-thiadiazole
SMILESFC(F)(F)c1cccc(OCc2ccc(-c3ncns3)cc2)c1
InChIInChI=1S/C16H11F3N2OS/c17-16(18,19)13-2-1-3-14(8-13)22-9-11-4-6-12(7-5-11)15-20-10-21-23-15/h1-8,10H,9H2
InChIKeyZSTGGZZJZMYPPI-UHFFFAOYSA-N
MW336.34 g/mol
LogP4.80
Rot. Bonds4

About 5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-thiadiazole

5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-thiadiazole (PubChem CID 2739733) has the molecular formula C16H11F3N2OS and a molecular weight of 336.34 g/mol. Its IUPAC name is 5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-thiadiazole
PubChem CID2739733
Molecular FormulaC16H11F3N2OS
Molecular Weight336.34 g/mol
Exact Mass336.05
IUPAC Name5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-thiadiazole
SMILESFC(F)(F)c1cccc(OCc2ccc(-c3ncns3)cc2)c1
InChIInChI=1S/C16H11F3N2OS/c17-16(18,19)13-2-1-3-14(8-13)22-9-11-4-6-12(7-5-11)15-20-10-21-23-15/h1-8,10H,9H2
InChIKeyZSTGGZZJZMYPPI-UHFFFAOYSA-N
XLogP4.80
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-thiadiazole?
The IUPAC name of 5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-thiadiazole (CID 2739733) is 5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-thiadiazole is FC(F)(F)c1cccc(OCc2ccc(-c3ncns3)cc2)c1.
What is the InChIKey of 5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-thiadiazole?
The InChIKey is ZSTGGZZJZMYPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2OS/c17-16(18,19)13-2-1-3-14(8-13)22-9-11-4-6-12(7-5-11)15-20-10-21-23-15/h1-8,10H,9H2.
What are the key properties of 5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-thiadiazole?
5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-thiadiazole has a molecular weight of 336.34 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-thiadiazole is sourced from PubChem (CID 2739733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).