6-cyclohexyl-3-(3,5-dimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H20N4S — CID 7005232

IUPAC6-cyclohexyl-3-(3,5-dimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(C)cc(-c2nnc3sc(C4CCCCC4)nn23)c1
InChIInChI=1S/C17H20N4S/c1-11-8-12(2)10-14(9-11)15-18-19-17-21(15)20-16(22-17)13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3
InChIKeyPBTAPXAJPRMOMF-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.52
Rot. Bonds2

About 6-cyclohexyl-3-(3,5-dimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-cyclohexyl-3-(3,5-dimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 7005232) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is 6-cyclohexyl-3-(3,5-dimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-cyclohexyl-3-(3,5-dimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID7005232
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name6-cyclohexyl-3-(3,5-dimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(C)cc(-c2nnc3sc(C4CCCCC4)nn23)c1
InChIInChI=1S/C17H20N4S/c1-11-8-12(2)10-14(9-11)15-18-19-17-21(15)20-16(22-17)13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3
InChIKeyPBTAPXAJPRMOMF-UHFFFAOYSA-N
XLogP4.52
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-3-(3,5-dimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-cyclohexyl-3-(3,5-dimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 7005232) is 6-cyclohexyl-3-(3,5-dimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-cyclohexyl-3-(3,5-dimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-cyclohexyl-3-(3,5-dimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1cc(C)cc(-c2nnc3sc(C4CCCCC4)nn23)c1.
What is the InChIKey of 6-cyclohexyl-3-(3,5-dimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is PBTAPXAJPRMOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S/c1-11-8-12(2)10-14(9-11)15-18-19-17-21(15)20-16(22-17)13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3.
What are the key properties of 6-cyclohexyl-3-(3,5-dimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-cyclohexyl-3-(3,5-dimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 312.44 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-3-(3,5-dimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 7005232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).