3-fluoro-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol

C10H4F4N4OS — CID 136751648

IUPAC3-fluoro-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
SMILESOc1ccc(-c2nn3c(C(F)(F)F)nnc3s2)c(F)c1
InChIInChI=1S/C10H4F4N4OS/c11-6-3-4(19)1-2-5(6)7-17-18-8(10(12,13)14)15-16-9(18)20-7/h1-3,19H
InChIKeyRTOSIIHLGYFYOX-UHFFFAOYSA-N
MW304.23 g/mol
LogP2.72
Rot. Bonds1

About 3-fluoro-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol

3-fluoro-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol (PubChem CID 136751648) has the molecular formula C10H4F4N4OS and a molecular weight of 304.23 g/mol. Its IUPAC name is 3-fluoro-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol.

Molecular Properties

Compound Name3-fluoro-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
PubChem CID136751648
Molecular FormulaC10H4F4N4OS
Molecular Weight304.23 g/mol
Exact Mass304.00
IUPAC Name3-fluoro-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
SMILESOc1ccc(-c2nn3c(C(F)(F)F)nnc3s2)c(F)c1
InChIInChI=1S/C10H4F4N4OS/c11-6-3-4(19)1-2-5(6)7-17-18-8(10(12,13)14)15-16-9(18)20-7/h1-3,19H
InChIKeyRTOSIIHLGYFYOX-UHFFFAOYSA-N
XLogP2.72
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?
The IUPAC name of 3-fluoro-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol (CID 136751648) is 3-fluoro-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol.
What is the SMILES notation for 3-fluoro-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?
The canonical SMILES for 3-fluoro-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol is Oc1ccc(-c2nn3c(C(F)(F)F)nnc3s2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?
The InChIKey is RTOSIIHLGYFYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F4N4OS/c11-6-3-4(19)1-2-5(6)7-17-18-8(10(12,13)14)15-16-9(18)20-7/h1-3,19H.
What are the key properties of 3-fluoro-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?
3-fluoro-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol has a molecular weight of 304.23 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol is sourced from PubChem (CID 136751648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).