6-(4-chlorophenyl)-3-(2-cyclohexylethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C18H21ClN4S — CID 56672250

IUPAC6-(4-chlorophenyl)-3-(2-cyclohexylethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1ccc(C2=Nn3c(CCC4CCCCC4)nnc3SC2)cc1
InChIInChI=1S/C18H21ClN4S/c19-15-9-7-14(8-10-15)16-12-24-18-21-20-17(23(18)22-16)11-6-13-4-2-1-3-5-13/h7-10,13H,1-6,11-12H2
InChIKeyLAZDHJOKXLERBM-UHFFFAOYSA-N
MW360.91 g/mol
LogP4.80
Rot. Bonds4

About 6-(4-chlorophenyl)-3-(2-cyclohexylethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(4-chlorophenyl)-3-(2-cyclohexylethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 56672250) has the molecular formula C18H21ClN4S and a molecular weight of 360.91 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-(2-cyclohexylethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-(2-cyclohexylethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID56672250
Molecular FormulaC18H21ClN4S
Molecular Weight360.91 g/mol
Exact Mass360.12
IUPAC Name6-(4-chlorophenyl)-3-(2-cyclohexylethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1ccc(C2=Nn3c(CCC4CCCCC4)nnc3SC2)cc1
InChIInChI=1S/C18H21ClN4S/c19-15-9-7-14(8-10-15)16-12-24-18-21-20-17(23(18)22-16)11-6-13-4-2-1-3-5-13/h7-10,13H,1-6,11-12H2
InChIKeyLAZDHJOKXLERBM-UHFFFAOYSA-N
XLogP4.80
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-(2-cyclohexylethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-chlorophenyl)-3-(2-cyclohexylethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 56672250) is 6-(4-chlorophenyl)-3-(2-cyclohexylethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-chlorophenyl)-3-(2-cyclohexylethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-chlorophenyl)-3-(2-cyclohexylethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Clc1ccc(C2=Nn3c(CCC4CCCCC4)nnc3SC2)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-(2-cyclohexylethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is LAZDHJOKXLERBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4S/c19-15-9-7-14(8-10-15)16-12-24-18-21-20-17(23(18)22-16)11-6-13-4-2-1-3-5-13/h7-10,13H,1-6,11-12H2.
What are the key properties of 6-(4-chlorophenyl)-3-(2-cyclohexylethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-chlorophenyl)-3-(2-cyclohexylethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 360.91 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-(2-cyclohexylethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 56672250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).