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

C16H11ClFN5OS — CID 59338878

IUPAC4-[[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3sc(Nc4ccc(F)c(Cl)c4)nn23)cc1
InChIInChI=1S/C16H11ClFN5OS/c17-12-8-10(3-6-13(12)18)19-15-22-23-14(20-21-16(23)25-15)7-9-1-4-11(24)5-2-9/h1-6,8,24H,7H2,(H,19,22)
InChIKeyGAYFLCXOWGBEDC-UHFFFAOYSA-N
MW375.82 g/mol
LogP4.02
Rot. Bonds4

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

4-[[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol (PubChem CID 59338878) has the molecular formula C16H11ClFN5OS and a molecular weight of 375.82 g/mol. Its IUPAC name is 4-[[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
PubChem CID59338878
Molecular FormulaC16H11ClFN5OS
Molecular Weight375.82 g/mol
Exact Mass375.04
IUPAC Name4-[[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3sc(Nc4ccc(F)c(Cl)c4)nn23)cc1
InChIInChI=1S/C16H11ClFN5OS/c17-12-8-10(3-6-13(12)18)19-15-22-23-14(20-21-16(23)25-15)7-9-1-4-11(24)5-2-9/h1-6,8,24H,7H2,(H,19,22)
InChIKeyGAYFLCXOWGBEDC-UHFFFAOYSA-N
XLogP4.02
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
The IUPAC name of 4-[[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol (CID 59338878) is 4-[[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
The canonical SMILES for 4-[[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol is Oc1ccc(Cc2nnc3sc(Nc4ccc(F)c(Cl)c4)nn23)cc1.
What is the InChIKey of 4-[[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
The InChIKey is GAYFLCXOWGBEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN5OS/c17-12-8-10(3-6-13(12)18)19-15-22-23-14(20-21-16(23)25-15)7-9-1-4-11(24)5-2-9/h1-6,8,24H,7H2,(H,19,22).
What are the key properties of 4-[[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
4-[[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol has a molecular weight of 375.82 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol is sourced from PubChem (CID 59338878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).