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

C16H12ClN5OS — CID 16735360

IUPAC3-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
SMILESOc1cccc(Cc2nnc3sc(Nc4cccc(Cl)c4)nn23)c1
InChIInChI=1S/C16H12ClN5OS/c17-11-4-2-5-12(9-11)18-15-21-22-14(19-20-16(22)24-15)8-10-3-1-6-13(23)7-10/h1-7,9,23H,8H2,(H,18,21)
InChIKeyILZBOVLISUSDGU-UHFFFAOYSA-N
MW357.83 g/mol
LogP3.88
Rot. Bonds4

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

3-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol (PubChem CID 16735360) has the molecular formula C16H12ClN5OS and a molecular weight of 357.83 g/mol. Its IUPAC name is 3-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
PubChem CID16735360
Molecular FormulaC16H12ClN5OS
Molecular Weight357.83 g/mol
Exact Mass357.05
IUPAC Name3-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
SMILESOc1cccc(Cc2nnc3sc(Nc4cccc(Cl)c4)nn23)c1
InChIInChI=1S/C16H12ClN5OS/c17-11-4-2-5-12(9-11)18-15-21-22-14(19-20-16(22)24-15)8-10-3-1-6-13(23)7-10/h1-7,9,23H,8H2,(H,18,21)
InChIKeyILZBOVLISUSDGU-UHFFFAOYSA-N
XLogP3.88
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.83
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[6-(3-Chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol
CID 59339087
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
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
4-[[6-(3-Chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
CID 59338878

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
The IUPAC name of 3-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol (CID 16735360) is 3-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol.
What is the SMILES notation for 3-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
The canonical SMILES for 3-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol is Oc1cccc(Cc2nnc3sc(Nc4cccc(Cl)c4)nn23)c1.
What is the InChIKey of 3-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
The InChIKey is ILZBOVLISUSDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5OS/c17-11-4-2-5-12(9-11)18-15-21-22-14(19-20-16(22)24-15)8-10-3-1-6-13(23)7-10/h1-7,9,23H,8H2,(H,18,21).
What are the key properties of 3-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
3-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol has a molecular weight of 357.83 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol is sourced from PubChem (CID 16735360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).