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

C17H13ClFN5OS — CID 16736734

IUPAC4-[1-[6-(3-chloro-2-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol
SMILESCC(c1ccc(O)cc1)c1nnc2sc(Nc3cccc(Cl)c3F)nn12
InChIInChI=1S/C17H13ClFN5OS/c1-9(10-5-7-11(25)8-6-10)15-21-22-17-24(15)23-16(26-17)20-13-4-2-3-12(18)14(13)19/h2-9,25H,1H3,(H,20,23)
InChIKeyLQLJTABEWLGABQ-UHFFFAOYSA-N
MW389.84 g/mol
LogP4.58
Rot. Bonds4

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

4-[1-[6-(3-chloro-2-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol (PubChem CID 16736734) has the molecular formula C17H13ClFN5OS and a molecular weight of 389.84 g/mol. Its IUPAC name is 4-[1-[6-(3-chloro-2-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol.

Molecular Properties

Compound Name4-[1-[6-(3-chloro-2-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol
PubChem CID16736734
Molecular FormulaC17H13ClFN5OS
Molecular Weight389.84 g/mol
Exact Mass389.05
IUPAC Name4-[1-[6-(3-chloro-2-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol
SMILESCC(c1ccc(O)cc1)c1nnc2sc(Nc3cccc(Cl)c3F)nn12
InChIInChI=1S/C17H13ClFN5OS/c1-9(10-5-7-11(25)8-6-10)15-21-22-17-24(15)23-16(26-17)20-13-4-2-3-12(18)14(13)19/h2-9,25H,1H3,(H,20,23)
InChIKeyLQLJTABEWLGABQ-UHFFFAOYSA-N
XLogP4.58
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.58
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-chloro-2-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol?
The IUPAC name of 4-[1-[6-(3-chloro-2-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol (CID 16736734) is 4-[1-[6-(3-chloro-2-fluoroanilino)-[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-chloro-2-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol?
The canonical SMILES for 4-[1-[6-(3-chloro-2-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol is CC(c1ccc(O)cc1)c1nnc2sc(Nc3cccc(Cl)c3F)nn12.
What is the InChIKey of 4-[1-[6-(3-chloro-2-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol?
The InChIKey is LQLJTABEWLGABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN5OS/c1-9(10-5-7-11(25)8-6-10)15-21-22-17-24(15)23-16(26-17)20-13-4-2-3-12(18)14(13)19/h2-9,25H,1H3,(H,20,23).
What are the key properties of 4-[1-[6-(3-chloro-2-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol?
4-[1-[6-(3-chloro-2-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol has a molecular weight of 389.84 g/mol, XLogP of 4.58, 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-chloro-2-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol is sourced from PubChem (CID 16736734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).