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

C22H22Cl2N4S — CID 127028246

IUPAC6-(2,4-dichlorophenyl)-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)cc2Cl)CS3)cc1
InChIInChI=1S/C22H22Cl2N4S/c1-13(2)10-15-4-6-16(7-5-15)14(3)21-25-26-22-28(21)27-20(12-29-22)18-9-8-17(23)11-19(18)24/h4-9,11,13-14H,10,12H2,1-3H3
InChIKeyVMCZQCCUNDTXDJ-UHFFFAOYSA-N
MW445.42 g/mol
LogP6.29
Rot. Bonds5

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

6-(2,4-dichlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 127028246) has the molecular formula C22H22Cl2N4S and a molecular weight of 445.42 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(2,4-dichlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID127028246
Molecular FormulaC22H22Cl2N4S
Molecular Weight445.42 g/mol
Exact Mass444.09
IUPAC Name6-(2,4-dichlorophenyl)-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)cc2Cl)CS3)cc1
InChIInChI=1S/C22H22Cl2N4S/c1-13(2)10-15-4-6-16(7-5-15)14(3)21-25-26-22-28(21)27-20(12-29-22)18-9-8-17(23)11-19(18)24/h4-9,11,13-14H,10,12H2,1-3H3
InChIKeyVMCZQCCUNDTXDJ-UHFFFAOYSA-N
XLogP6.29
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.42
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(2,4-dichlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 127028246) is 6-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(2,4-dichlorophenyl)-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)cc2Cl)CS3)cc1.
What is the InChIKey of 6-(2,4-dichlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is VMCZQCCUNDTXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4S/c1-13(2)10-15-4-6-16(7-5-15)14(3)21-25-26-22-28(21)27-20(12-29-22)18-9-8-17(23)11-19(18)24/h4-9,11,13-14H,10,12H2,1-3H3.
What are the key properties of 6-(2,4-dichlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(2,4-dichlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 445.42 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 127028246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).