3-[2-[6-(3,5-difluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol

C17H13F2N5OS — CID 16736732

IUPAC3-[2-[6-(3,5-difluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol
SMILESOc1cccc(CCc2nnc3sc(Nc4cc(F)cc(F)c4)nn23)c1
InChIInChI=1S/C17H13F2N5OS/c18-11-7-12(19)9-13(8-11)20-16-23-24-15(21-22-17(24)26-16)5-4-10-2-1-3-14(25)6-10/h1-3,6-9,25H,4-5H2,(H,20,23)
InChIKeyYQANGNZWBAAUIK-UHFFFAOYSA-N
MW373.39 g/mol
LogP3.70
Rot. Bonds5

About 3-[2-[6-(3,5-difluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol

3-[2-[6-(3,5-difluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol (PubChem CID 16736732) has the molecular formula C17H13F2N5OS and a molecular weight of 373.39 g/mol. Its IUPAC name is 3-[2-[6-(3,5-difluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol.

Molecular Properties

Compound Name3-[2-[6-(3,5-difluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol
PubChem CID16736732
Molecular FormulaC17H13F2N5OS
Molecular Weight373.39 g/mol
Exact Mass373.08
IUPAC Name3-[2-[6-(3,5-difluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol
SMILESOc1cccc(CCc2nnc3sc(Nc4cc(F)cc(F)c4)nn23)c1
InChIInChI=1S/C17H13F2N5OS/c18-11-7-12(19)9-13(8-11)20-16-23-24-15(21-22-17(24)26-16)5-4-10-2-1-3-14(25)6-10/h1-3,6-9,25H,4-5H2,(H,20,23)
InChIKeyYQANGNZWBAAUIK-UHFFFAOYSA-N
XLogP3.70
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(3,5-difluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol?
The IUPAC name of 3-[2-[6-(3,5-difluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol (CID 16736732) is 3-[2-[6-(3,5-difluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol.
What is the SMILES notation for 3-[2-[6-(3,5-difluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol?
The canonical SMILES for 3-[2-[6-(3,5-difluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol is Oc1cccc(CCc2nnc3sc(Nc4cc(F)cc(F)c4)nn23)c1.
What is the InChIKey of 3-[2-[6-(3,5-difluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol?
The InChIKey is YQANGNZWBAAUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5OS/c18-11-7-12(19)9-13(8-11)20-16-23-24-15(21-22-17(24)26-16)5-4-10-2-1-3-14(25)6-10/h1-3,6-9,25H,4-5H2,(H,20,23).
What are the key properties of 3-[2-[6-(3,5-difluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol?
3-[2-[6-(3,5-difluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol has a molecular weight of 373.39 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(3,5-difluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol is sourced from PubChem (CID 16736732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).