6-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H7F4N5S — CID 52901353

IUPAC6-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1c(-c2nn3c(-c4ccncc4)nnc3s2)cccc1C(F)(F)F
InChIInChI=1S/C15H7F4N5S/c16-11-9(2-1-3-10(11)15(17,18)19)13-23-24-12(21-22-14(24)25-13)8-4-6-20-7-5-8/h1-7H
InChIKeyZQZAEDOXZJNTMR-UHFFFAOYSA-N
MW365.32 g/mol
LogP4.07
Rot. Bonds2

About 6-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 52901353) has the molecular formula C15H7F4N5S and a molecular weight of 365.32 g/mol. Its IUPAC name is 6-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID52901353
Molecular FormulaC15H7F4N5S
Molecular Weight365.32 g/mol
Exact Mass365.04
IUPAC Name6-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1c(-c2nn3c(-c4ccncc4)nnc3s2)cccc1C(F)(F)F
InChIInChI=1S/C15H7F4N5S/c16-11-9(2-1-3-10(11)15(17,18)19)13-23-24-12(21-22-14(24)25-13)8-4-6-20-7-5-8/h1-7H
InChIKeyZQZAEDOXZJNTMR-UHFFFAOYSA-N
XLogP4.07
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 52901353) is 6-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1c(-c2nn3c(-c4ccncc4)nnc3s2)cccc1C(F)(F)F.
What is the InChIKey of 6-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ZQZAEDOXZJNTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F4N5S/c16-11-9(2-1-3-10(11)15(17,18)19)13-23-24-12(21-22-14(24)25-13)8-4-6-20-7-5-8/h1-7H.
What are the key properties of 6-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 365.32 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 52901353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).