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

C14H14N4OS — CID 114356260

IUPAC3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]phenol
SMILESOc1cccc(Cc2nn3c(C4CCC4)nnc3s2)c1
InChIInChI=1S/C14H14N4OS/c19-11-6-1-3-9(7-11)8-12-17-18-13(10-4-2-5-10)15-16-14(18)20-12/h1,3,6-7,10,19H,2,4-5,8H2
InChIKeyPWYHIOVERYIUFV-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.75
Rot. Bonds3

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

3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]phenol (PubChem CID 114356260) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]phenol.

Molecular Properties

Compound Name3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]phenol
PubChem CID114356260
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]phenol
SMILESOc1cccc(Cc2nn3c(C4CCC4)nnc3s2)c1
InChIInChI=1S/C14H14N4OS/c19-11-6-1-3-9(7-11)8-12-17-18-13(10-4-2-5-10)15-16-14(18)20-12/h1,3,6-7,10,19H,2,4-5,8H2
InChIKeyPWYHIOVERYIUFV-UHFFFAOYSA-N
XLogP2.75
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]phenol with MolForge

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Related Compounds

3-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]phenol
CID 114356214
1-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-methylmethanamine
CID 114355673
N-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine
CID 114355890
4-chloro-3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 106502405
3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1,1,1-trifluoropropan-2-ol
CID 114356354
2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-methylaniline
CID 114355733
4-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline
CID 114355000
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanamine
CID 114355495
3-cyclohexyl-6-[(2-ethoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71304854
[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanol
CID 114356341
6-(chloromethyl)-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114355979
N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline
CID 114354441

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]phenol?
The IUPAC name of 3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]phenol (CID 114356260) is 3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]phenol.
What is the SMILES notation for 3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]phenol?
The canonical SMILES for 3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]phenol is Oc1cccc(Cc2nn3c(C4CCC4)nnc3s2)c1.
What is the InChIKey of 3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]phenol?
The InChIKey is PWYHIOVERYIUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c19-11-6-1-3-9(7-11)8-12-17-18-13(10-4-2-5-10)15-16-14(18)20-12/h1,3,6-7,10,19H,2,4-5,8H2.
What are the key properties of 3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]phenol?
3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]phenol has a molecular weight of 286.36 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]phenol is sourced from PubChem (CID 114356260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).