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

C18H14F3N5OS — CID 16736735

IUPAC4-[1-[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol
SMILESCC(c1ccc(O)cc1)c1nnc2sc(Nc3cccc(C(F)(F)F)c3)nn12
InChIInChI=1S/C18H14F3N5OS/c1-10(11-5-7-14(27)8-6-11)15-23-24-17-26(15)25-16(28-17)22-13-4-2-3-12(9-13)18(19,20)21/h2-10,27H,1H3,(H,22,25)
InChIKeyDXJRVKFMEGTZEI-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.81
Rot. Bonds4

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

4-[1-[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol (PubChem CID 16736735) has the molecular formula C18H14F3N5OS and a molecular weight of 405.41 g/mol. Its IUPAC name is 4-[1-[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol.

Molecular Properties

Compound Name4-[1-[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol
PubChem CID16736735
Molecular FormulaC18H14F3N5OS
Molecular Weight405.41 g/mol
Exact Mass405.09
IUPAC Name4-[1-[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol
SMILESCC(c1ccc(O)cc1)c1nnc2sc(Nc3cccc(C(F)(F)F)c3)nn12
InChIInChI=1S/C18H14F3N5OS/c1-10(11-5-7-14(27)8-6-11)15-23-24-17-26(15)25-16(28-17)22-13-4-2-3-12(9-13)18(19,20)21/h2-10,27H,1H3,(H,22,25)
InChIKeyDXJRVKFMEGTZEI-UHFFFAOYSA-N
XLogP4.81
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol?
The IUPAC name of 4-[1-[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol (CID 16736735) is 4-[1-[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol.
What is the SMILES notation for 4-[1-[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol?
The canonical SMILES for 4-[1-[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol is CC(c1ccc(O)cc1)c1nnc2sc(Nc3cccc(C(F)(F)F)c3)nn12.
What is the InChIKey of 4-[1-[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol?
The InChIKey is DXJRVKFMEGTZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5OS/c1-10(11-5-7-14(27)8-6-11)15-23-24-17-26(15)25-16(28-17)22-13-4-2-3-12(9-13)18(19,20)21/h2-10,27H,1H3,(H,22,25).
What are the key properties of 4-[1-[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol?
4-[1-[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol has a molecular weight of 405.41 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol is sourced from PubChem (CID 16736735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).