5-bromo-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol

C11H9BrN4OS — CID 136983529

IUPAC5-bromo-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
SMILESCCc1nnc2sc(-c3ccc(Br)cc3O)nn12
InChIInChI=1S/C11H9BrN4OS/c1-2-9-13-14-11-16(9)15-10(18-11)7-4-3-6(12)5-8(7)17/h3-5,17H,2H2,1H3
InChIKeySKDKHSFHUNNGDR-UHFFFAOYSA-N
MW325.19 g/mol
LogP2.88
Rot. Bonds2

About 5-bromo-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol

5-bromo-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol (PubChem CID 136983529) has the molecular formula C11H9BrN4OS and a molecular weight of 325.19 g/mol. Its IUPAC name is 5-bromo-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol.

Molecular Properties

Compound Name5-bromo-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
PubChem CID136983529
Molecular FormulaC11H9BrN4OS
Molecular Weight325.19 g/mol
Exact Mass323.97
IUPAC Name5-bromo-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
SMILESCCc1nnc2sc(-c3ccc(Br)cc3O)nn12
InChIInChI=1S/C11H9BrN4OS/c1-2-9-13-14-11-16(9)15-10(18-11)7-4-3-6(12)5-8(7)17/h3-5,17H,2H2,1H3
InChIKeySKDKHSFHUNNGDR-UHFFFAOYSA-N
XLogP2.88
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136991481
6-(2-bromophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2991694
3-ethyl-6-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 50849965
3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 25239428
6-(3,4-dichlorophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840527
5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide
CID 3878223
4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 952391
4-bromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 3731495
2-(4-bromophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide
CID 3536989
2-(4-bromophenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylpropanamide
CID 17335776
3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid
CID 114352513
4-bromo-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136991491

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol?
The IUPAC name of 5-bromo-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol (CID 136983529) is 5-bromo-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol.
What is the SMILES notation for 5-bromo-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol?
The canonical SMILES for 5-bromo-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol is CCc1nnc2sc(-c3ccc(Br)cc3O)nn12.
What is the InChIKey of 5-bromo-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol?
The InChIKey is SKDKHSFHUNNGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4OS/c1-2-9-13-14-11-16(9)15-10(18-11)7-4-3-6(12)5-8(7)17/h3-5,17H,2H2,1H3.
What are the key properties of 5-bromo-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol?
5-bromo-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol has a molecular weight of 325.19 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol is sourced from PubChem (CID 136983529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).