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

C16H18N4OS — CID 663299

IUPAC6-cyclohexyl-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1-c1nnc2sc(C3CCCCC3)nn12
InChIInChI=1S/C16H18N4OS/c1-21-13-10-6-5-9-12(13)14-17-18-16-20(14)19-15(22-16)11-7-3-2-4-8-11/h5-6,9-11H,2-4,7-8H2,1H3
InChIKeyJAXNSXQMGQUTTG-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.91
Rot. Bonds3

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

6-cyclohexyl-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 663299) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 6-cyclohexyl-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-cyclohexyl-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID663299
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name6-cyclohexyl-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1-c1nnc2sc(C3CCCCC3)nn12
InChIInChI=1S/C16H18N4OS/c1-21-13-10-6-5-9-12(13)14-17-18-16-20(14)19-15(22-16)11-7-3-2-4-8-11/h5-6,9-11H,2-4,7-8H2,1H3
InChIKeyJAXNSXQMGQUTTG-UHFFFAOYSA-N
XLogP3.91
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-cyclohexyl-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 663299) is 6-cyclohexyl-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-cyclohexyl-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-cyclohexyl-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccccc1-c1nnc2sc(C3CCCCC3)nn12.
What is the InChIKey of 6-cyclohexyl-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is JAXNSXQMGQUTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-21-13-10-6-5-9-12(13)14-17-18-16-20(14)19-15(22-16)11-7-3-2-4-8-11/h5-6,9-11H,2-4,7-8H2,1H3.
What are the key properties of 6-cyclohexyl-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-cyclohexyl-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 314.41 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 663299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).