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

C16H17ClN4OS — CID 665702

IUPAC6-[(4-chlorophenoxy)methyl]-3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(OCc2nn3c(C4CCCCC4)nnc3s2)cc1
InChIInChI=1S/C16H17ClN4OS/c17-12-6-8-13(9-7-12)22-10-14-20-21-15(18-19-16(21)23-14)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2
InChIKeyKEXCHHRAUMHICJ-UHFFFAOYSA-N
MW348.86 g/mol
LogP4.47
Rot. Bonds4

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

6-[(4-chlorophenoxy)methyl]-3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 665702) has the molecular formula C16H17ClN4OS and a molecular weight of 348.86 g/mol. Its IUPAC name is 6-[(4-chlorophenoxy)methyl]-3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(4-chlorophenoxy)methyl]-3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID665702
Molecular FormulaC16H17ClN4OS
Molecular Weight348.86 g/mol
Exact Mass348.08
IUPAC Name6-[(4-chlorophenoxy)methyl]-3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(OCc2nn3c(C4CCCCC4)nnc3s2)cc1
InChIInChI=1S/C16H17ClN4OS/c17-12-6-8-13(9-7-12)22-10-14-20-21-15(18-19-16(21)23-14)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2
InChIKeyKEXCHHRAUMHICJ-UHFFFAOYSA-N
XLogP4.47
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenoxy)methyl]-3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(4-chlorophenoxy)methyl]-3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 665702) is 6-[(4-chlorophenoxy)methyl]-3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(4-chlorophenoxy)methyl]-3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(4-chlorophenoxy)methyl]-3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(OCc2nn3c(C4CCCCC4)nnc3s2)cc1.
What is the InChIKey of 6-[(4-chlorophenoxy)methyl]-3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is KEXCHHRAUMHICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4OS/c17-12-6-8-13(9-7-12)22-10-14-20-21-15(18-19-16(21)23-14)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2.
What are the key properties of 6-[(4-chlorophenoxy)methyl]-3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(4-chlorophenoxy)methyl]-3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 348.86 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenoxy)methyl]-3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 665702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).