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

C16H17FN4S — CID 850633

IUPAC6-cyclohexyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(Cc2nnc3sc(C4CCCCC4)nn23)cc1
InChIInChI=1S/C16H17FN4S/c17-13-8-6-11(7-9-13)10-14-18-19-16-21(14)20-15(22-16)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2
InChIKeyZYZCHTKMCNOMKQ-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.96
Rot. Bonds3

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

6-cyclohexyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 850633) has the molecular formula C16H17FN4S and a molecular weight of 316.40 g/mol. Its IUPAC name is 6-cyclohexyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-cyclohexyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID850633
Molecular FormulaC16H17FN4S
Molecular Weight316.40 g/mol
Exact Mass316.12
IUPAC Name6-cyclohexyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(Cc2nnc3sc(C4CCCCC4)nn23)cc1
InChIInChI=1S/C16H17FN4S/c17-13-8-6-11(7-9-13)10-14-18-19-16-21(14)20-15(22-16)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2
InChIKeyZYZCHTKMCNOMKQ-UHFFFAOYSA-N
XLogP3.96
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-cyclohexyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 850633) is 6-cyclohexyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-cyclohexyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-cyclohexyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1ccc(Cc2nnc3sc(C4CCCCC4)nn23)cc1.
What is the InChIKey of 6-cyclohexyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ZYZCHTKMCNOMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4S/c17-13-8-6-11(7-9-13)10-14-18-19-16-21(14)20-15(22-16)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2.
What are the key properties of 6-cyclohexyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-cyclohexyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 316.40 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 850633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).