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

C13H11ClN4OS — CID 106502405

IUPAC4-chloro-3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
SMILESOc1ccc(Cl)c(-c2nn3c(C4CCC4)nnc3s2)c1
InChIInChI=1S/C13H11ClN4OS/c14-10-5-4-8(19)6-9(10)12-17-18-11(7-2-1-3-7)15-16-13(18)20-12/h4-7,19H,1-3H2
InChIKeySOZUAVNYPJONAA-UHFFFAOYSA-N
MW306.78 g/mol
LogP3.48
Rot. Bonds2

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

4-chloro-3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol (PubChem CID 106502405) has the molecular formula C13H11ClN4OS and a molecular weight of 306.78 g/mol. Its IUPAC name is 4-chloro-3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol.

Molecular Properties

Compound Name4-chloro-3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
PubChem CID106502405
Molecular FormulaC13H11ClN4OS
Molecular Weight306.78 g/mol
Exact Mass306.03
IUPAC Name4-chloro-3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
SMILESOc1ccc(Cl)c(-c2nn3c(C4CCC4)nnc3s2)c1
InChIInChI=1S/C13H11ClN4OS/c14-10-5-4-8(19)6-9(10)12-17-18-11(7-2-1-3-7)15-16-13(18)20-12/h4-7,19H,1-3H2
InChIKeySOZUAVNYPJONAA-UHFFFAOYSA-N
XLogP3.48
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 53.48
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
3,6-dichloro-2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 107050348
6-(2-chloro-5-pyrazol-1-ylphenyl)-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56868956
4-bromo-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136991491
2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-methylaniline
CID 114355733
3-chloro-2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114355888
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
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-methylaniline
CID 114355483
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline
CID 114355547
4-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline
CID 114355453
3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]phenol
CID 114356260

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol?
The IUPAC name of 4-chloro-3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol (CID 106502405) is 4-chloro-3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol.
What is the SMILES notation for 4-chloro-3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol?
The canonical SMILES for 4-chloro-3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol is Oc1ccc(Cl)c(-c2nn3c(C4CCC4)nnc3s2)c1.
What is the InChIKey of 4-chloro-3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol?
The InChIKey is SOZUAVNYPJONAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4OS/c14-10-5-4-8(19)6-9(10)12-17-18-11(7-2-1-3-7)15-16-13(18)20-12/h4-7,19H,1-3H2.
What are the key properties of 4-chloro-3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol?
4-chloro-3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol has a molecular weight of 306.78 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol is sourced from PubChem (CID 106502405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).