5-[2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine

C21H15F3N4OS — CID 143729296

IUPAC5-[2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1cccc(Nc2nnc(-c3ccccc3OCc3ccncc3)s2)c1
InChIInChI=1S/C21H15F3N4OS/c22-21(23,24)15-4-3-5-16(12-15)26-20-28-27-19(30-20)17-6-1-2-7-18(17)29-13-14-8-10-25-11-9-14/h1-12H,13H2,(H,26,28)
InChIKeyVJRVTRUVQMLZMZ-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.94
Rot. Bonds6

About 5-[2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine

5-[2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 143729296) has the molecular formula C21H15F3N4OS and a molecular weight of 428.44 g/mol. Its IUPAC name is 5-[2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
PubChem CID143729296
Molecular FormulaC21H15F3N4OS
Molecular Weight428.44 g/mol
Exact Mass428.09
IUPAC Name5-[2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1cccc(Nc2nnc(-c3ccccc3OCc3ccncc3)s2)c1
InChIInChI=1S/C21H15F3N4OS/c22-21(23,24)15-4-3-5-16(12-15)26-20-28-27-19(30-20)17-6-1-2-7-18(17)29-13-14-8-10-25-11-9-14/h1-12H,13H2,(H,26,28)
InChIKeyVJRVTRUVQMLZMZ-UHFFFAOYSA-N
XLogP5.94
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine (CID 143729296) is 5-[2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine is FC(F)(F)c1cccc(Nc2nnc(-c3ccccc3OCc3ccncc3)s2)c1.
What is the InChIKey of 5-[2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is VJRVTRUVQMLZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4OS/c22-21(23,24)15-4-3-5-16(12-15)26-20-28-27-19(30-20)17-6-1-2-7-18(17)29-13-14-8-10-25-11-9-14/h1-12H,13H2,(H,26,28).
What are the key properties of 5-[2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
5-[2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 428.44 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 143729296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).