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

C22H23ClN4S — CID 127028245

IUPAC6-(4-chlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)Cc1ccc(C(C)c2nnc3n2N=C(c2ccc(Cl)cc2)CS3)cc1
InChIInChI=1S/C22H23ClN4S/c1-14(2)12-16-4-6-17(7-5-16)15(3)21-24-25-22-27(21)26-20(13-28-22)18-8-10-19(23)11-9-18/h4-11,14-15H,12-13H2,1-3H3
InChIKeyKZRIKGJBSYHYIQ-UHFFFAOYSA-N
MW410.97 g/mol
LogP5.64
Rot. Bonds5

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

6-(4-chlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 127028245) has the molecular formula C22H23ClN4S and a molecular weight of 410.97 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID127028245
Molecular FormulaC22H23ClN4S
Molecular Weight410.97 g/mol
Exact Mass410.13
IUPAC Name6-(4-chlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)Cc1ccc(C(C)c2nnc3n2N=C(c2ccc(Cl)cc2)CS3)cc1
InChIInChI=1S/C22H23ClN4S/c1-14(2)12-16-4-6-17(7-5-16)15(3)21-24-25-22-27(21)26-20(13-28-22)18-8-10-19(23)11-9-18/h4-11,14-15H,12-13H2,1-3H3
InChIKeyKZRIKGJBSYHYIQ-UHFFFAOYSA-N
XLogP5.64
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.97
LogP ≤ 55.64
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-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-chlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 127028245) is 6-(4-chlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-chlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC(C)Cc1ccc(C(C)c2nnc3n2N=C(c2ccc(Cl)cc2)CS3)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is KZRIKGJBSYHYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4S/c1-14(2)12-16-4-6-17(7-5-16)15(3)21-24-25-22-27(21)26-20(13-28-22)18-8-10-19(23)11-9-18/h4-11,14-15H,12-13H2,1-3H3.
What are the key properties of 6-(4-chlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-chlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 410.97 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 127028245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).