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

C16H11ClFN5OS — CID 59339087

IUPAC4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol
SMILESOc1ccc(Cc2nnc3sc(Nc4cccc(Cl)c4)nn23)cc1F
InChIInChI=1S/C16H11ClFN5OS/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)
InChIKeyMDQXNVZAFBXRIJ-UHFFFAOYSA-N
MW375.82 g/mol
LogP4.02
Rot. Bonds4

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

4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol (PubChem CID 59339087) has the molecular formula C16H11ClFN5OS and a molecular weight of 375.82 g/mol. Its IUPAC name is 4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol
PubChem CID59339087
Molecular FormulaC16H11ClFN5OS
Molecular Weight375.82 g/mol
Exact Mass375.04
IUPAC Name4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol
SMILESOc1ccc(Cc2nnc3sc(Nc4cccc(Cl)c4)nn23)cc1F
InChIInChI=1S/C16H11ClFN5OS/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)
InChIKeyMDQXNVZAFBXRIJ-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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Related Compounds

3-[[6-(3-Chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
CID 16735360
4-[[6-(3-Chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
CID 59339159
4-[(6-Anilino-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol
CID 59339187
2-Chloro-4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
CID 59339252
1-(4-Fluorophenyl)-3-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]urea
CID 16736731
3-[2-[6-(3,5-Difluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol
CID 16736732
4-[1-[6-(3-Chloro-2-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol
CID 16736734
4-[1-[6-[3-(Trifluoromethyl)anilino]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol
CID 16736735
2-Fluoro-4-[[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
CID 16737379
2-Fluoro-4-[[6-(2-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
CID 16737546
4-[[6-(4-Chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol
CID 16737550
4-[(1S)-1-[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol
CID 59338865

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol?
The IUPAC name of 4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol (CID 59339087) is 4-[[6-(3-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-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol?
The canonical SMILES for 4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol is Oc1ccc(Cc2nnc3sc(Nc4cccc(Cl)c4)nn23)cc1F.
What is the InChIKey of 4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol?
The InChIKey is MDQXNVZAFBXRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN5OS/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 4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol?
4-[[6-(3-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-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol is sourced from PubChem (CID 59339087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).