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

C16H11F2N5OS — CID 16737379

IUPAC2-fluoro-4-[[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3sc(Nc4cccc(F)c4)nn23)cc1F
InChIInChI=1S/C16H11F2N5OS/c17-10-2-1-3-11(8-10)19-15-22-23-14(20-21-16(23)25-15)7-9-4-5-13(24)12(18)6-9/h1-6,8,24H,7H2,(H,19,22)
InChIKeyIMSHWKAEOIRVCN-UHFFFAOYSA-N
MW359.36 g/mol
LogP3.50
Rot. Bonds4

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

2-fluoro-4-[[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol (PubChem CID 16737379) has the molecular formula C16H11F2N5OS and a molecular weight of 359.36 g/mol. Its IUPAC name is 2-fluoro-4-[[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol.

Molecular Properties

Compound Name2-fluoro-4-[[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
PubChem CID16737379
Molecular FormulaC16H11F2N5OS
Molecular Weight359.36 g/mol
Exact Mass359.07
IUPAC Name2-fluoro-4-[[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3sc(Nc4cccc(F)c4)nn23)cc1F
InChIInChI=1S/C16H11F2N5OS/c17-10-2-1-3-11(8-10)19-15-22-23-14(20-21-16(23)25-15)7-9-4-5-13(24)12(18)6-9/h1-6,8,24H,7H2,(H,19,22)
InChIKeyIMSHWKAEOIRVCN-UHFFFAOYSA-N
XLogP3.50
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
The IUPAC name of 2-fluoro-4-[[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol (CID 16737379) is 2-fluoro-4-[[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol.
What is the SMILES notation for 2-fluoro-4-[[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
The canonical SMILES for 2-fluoro-4-[[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol is Oc1ccc(Cc2nnc3sc(Nc4cccc(F)c4)nn23)cc1F.
What is the InChIKey of 2-fluoro-4-[[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
The InChIKey is IMSHWKAEOIRVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N5OS/c17-10-2-1-3-11(8-10)19-15-22-23-14(20-21-16(23)25-15)7-9-4-5-13(24)12(18)6-9/h1-6,8,24H,7H2,(H,19,22).
What are the key properties of 2-fluoro-4-[[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
2-fluoro-4-[[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol has a molecular weight of 359.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol is sourced from PubChem (CID 16737379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).