3-cyclobutyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C12H13N5S2 — CID 71709141

IUPAC3-cyclobutyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nc(C)c(-c2nn3c(C4CCC4)nnc3s2)s1
InChIInChI=1S/C12H13N5S2/c1-6-9(18-7(2)13-6)11-16-17-10(8-4-3-5-8)14-15-12(17)19-11/h8H,3-5H2,1-2H3
InChIKeyMLQCRYHUAQJWCI-UHFFFAOYSA-N
MW291.41 g/mol
LogP3.19
Rot. Bonds2

About 3-cyclobutyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-cyclobutyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 71709141) has the molecular formula C12H13N5S2 and a molecular weight of 291.41 g/mol. Its IUPAC name is 3-cyclobutyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-cyclobutyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID71709141
Molecular FormulaC12H13N5S2
Molecular Weight291.41 g/mol
Exact Mass291.06
IUPAC Name3-cyclobutyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nc(C)c(-c2nn3c(C4CCC4)nnc3s2)s1
InChIInChI=1S/C12H13N5S2/c1-6-9(18-7(2)13-6)11-16-17-10(8-4-3-5-8)14-15-12(17)19-11/h8H,3-5H2,1-2H3
InChIKeyMLQCRYHUAQJWCI-UHFFFAOYSA-N
XLogP3.19
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-cyclobutyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 71709141) is 3-cyclobutyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-cyclobutyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-cyclobutyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nc(C)c(-c2nn3c(C4CCC4)nnc3s2)s1.
What is the InChIKey of 3-cyclobutyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MLQCRYHUAQJWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S2/c1-6-9(18-7(2)13-6)11-16-17-10(8-4-3-5-8)14-15-12(17)19-11/h8H,3-5H2,1-2H3.
What are the key properties of 3-cyclobutyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-cyclobutyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 291.41 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 71709141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).