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

C12H9BrN4OS — CID 136991491

IUPAC4-bromo-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
SMILESOc1ccc(Br)cc1-c1nn2c(C3CC3)nnc2s1
InChIInChI=1S/C12H9BrN4OS/c13-7-3-4-9(18)8(5-7)11-16-17-10(6-1-2-6)14-15-12(17)19-11/h3-6,18H,1-2H2
InChIKeyDVEQSHOFNFHHKI-UHFFFAOYSA-N
MW337.20 g/mol
LogP3.20
Rot. Bonds2

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

4-bromo-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol (PubChem CID 136991491) has the molecular formula C12H9BrN4OS and a molecular weight of 337.20 g/mol. Its IUPAC name is 4-bromo-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol.

Molecular Properties

Compound Name4-bromo-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
PubChem CID136991491
Molecular FormulaC12H9BrN4OS
Molecular Weight337.20 g/mol
Exact Mass335.97
IUPAC Name4-bromo-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
SMILESOc1ccc(Br)cc1-c1nn2c(C3CC3)nnc2s1
InChIInChI=1S/C12H9BrN4OS/c13-7-3-4-9(18)8(5-7)11-16-17-10(6-1-2-6)14-15-12(17)19-11/h3-6,18H,1-2H2
InChIKeyDVEQSHOFNFHHKI-UHFFFAOYSA-N
XLogP3.20
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136991501
2,4-dibromo-6-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114354445
4-chloro-3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 106502405
2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline
CID 114354376
5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenol
CID 114356248
3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-fluoroaniline
CID 114355741
5-bromo-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136983529
3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4,5-dimethylaniline
CID 114354248
2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-methylaniline
CID 114355733
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline
CID 114355547
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-methylaniline
CID 114355483
[4-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methanamine
CID 82048308

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol?
The IUPAC name of 4-bromo-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol (CID 136991491) is 4-bromo-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol.
What is the SMILES notation for 4-bromo-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol?
The canonical SMILES for 4-bromo-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol is Oc1ccc(Br)cc1-c1nn2c(C3CC3)nnc2s1.
What is the InChIKey of 4-bromo-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol?
The InChIKey is DVEQSHOFNFHHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4OS/c13-7-3-4-9(18)8(5-7)11-16-17-10(6-1-2-6)14-15-12(17)19-11/h3-6,18H,1-2H2.
What are the key properties of 4-bromo-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol?
4-bromo-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol has a molecular weight of 337.20 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol is sourced from PubChem (CID 136991491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).