5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenol

C14H14N4OS — CID 114356248

IUPAC5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenol
SMILESCc1ccc(-c2nn3c(C4CCC4)nnc3s2)cc1O
InChIInChI=1S/C14H14N4OS/c1-8-5-6-10(7-11(8)19)13-17-18-12(9-3-2-4-9)15-16-14(18)20-13/h5-7,9,19H,2-4H2,1H3
InChIKeyXFMJYOVUFQXPHQ-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.13
Rot. Bonds2

About 5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenol

5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenol (PubChem CID 114356248) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenol.

Molecular Properties

Compound Name5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenol
PubChem CID114356248
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenol
SMILESCc1ccc(-c2nn3c(C4CCC4)nnc3s2)cc1O
InChIInChI=1S/C14H14N4OS/c1-8-5-6-10(7-11(8)19)13-17-18-12(9-3-2-4-9)15-16-14(18)20-13/h5-7,9,19H,2-4H2,1H3
InChIKeyXFMJYOVUFQXPHQ-UHFFFAOYSA-N
XLogP3.13
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine
CID 107811571
2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline
CID 114355737
5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pyridin-2-amine
CID 114355802
5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methyl-1,2-oxazole
CID 71707625
4-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline
CID 114355453
4-chloro-3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 106502405
5-chloro-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136991501
2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-methylaniline
CID 114355733
[4-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methanamine
CID 82048308
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-6-methylaniline
CID 114355578
6-(3,4-dimethoxyphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692802
3-cyclobutyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71709141

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenol?
The IUPAC name of 5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenol (CID 114356248) is 5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenol.
What is the SMILES notation for 5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenol?
The canonical SMILES for 5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenol is Cc1ccc(-c2nn3c(C4CCC4)nnc3s2)cc1O.
What is the InChIKey of 5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenol?
The InChIKey is XFMJYOVUFQXPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-8-5-6-10(7-11(8)19)13-17-18-12(9-3-2-4-9)15-16-14(18)20-13/h5-7,9,19H,2-4H2,1H3.
What are the key properties of 5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenol?
5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenol has a molecular weight of 286.36 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenol is sourced from PubChem (CID 114356248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).