4-[[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol

C16H11ClFN5OS — CID 16737550

IUPAC4-[[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol
SMILESOc1ccc(Cc2nnc3sc(Nc4ccc(Cl)cc4)nn23)cc1F
InChIInChI=1S/C16H11ClFN5OS/c17-10-2-4-11(5-3-10)19-15-22-23-14(20-21-16(23)25-15)8-9-1-6-13(24)12(18)7-9/h1-7,24H,8H2,(H,19,22)
InChIKeyKGZVYTPZXPBYGM-UHFFFAOYSA-N
MW375.82 g/mol
LogP4.02
Rot. Bonds4

About 4-[[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol

4-[[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol (PubChem CID 16737550) has the molecular formula C16H11ClFN5OS and a molecular weight of 375.82 g/mol. Its IUPAC name is 4-[[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol
PubChem CID16737550
Molecular FormulaC16H11ClFN5OS
Molecular Weight375.82 g/mol
Exact Mass375.04
IUPAC Name4-[[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol
SMILESOc1ccc(Cc2nnc3sc(Nc4ccc(Cl)cc4)nn23)cc1F
InChIInChI=1S/C16H11ClFN5OS/c17-10-2-4-11(5-3-10)19-15-22-23-14(20-21-16(23)25-15)8-9-1-6-13(24)12(18)7-9/h1-7,24H,8H2,(H,19,22)
InChIKeyKGZVYTPZXPBYGM-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-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol?
The IUPAC name of 4-[[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol (CID 16737550) is 4-[[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol.
What is the SMILES notation for 4-[[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol?
The canonical SMILES for 4-[[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol is Oc1ccc(Cc2nnc3sc(Nc4ccc(Cl)cc4)nn23)cc1F.
What is the InChIKey of 4-[[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol?
The InChIKey is KGZVYTPZXPBYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN5OS/c17-10-2-4-11(5-3-10)19-15-22-23-14(20-21-16(23)25-15)8-9-1-6-13(24)12(18)7-9/h1-7,24H,8H2,(H,19,22).
What are the key properties of 4-[[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol?
4-[[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol 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-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol is sourced from PubChem (CID 16737550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).