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

C23H26N4S — CID 127028578

IUPAC6-(4-methylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1ccc(C2=Nn3c(nnc3C(C)c3ccc(CC(C)C)cc3)SC2)cc1
InChIInChI=1S/C23H26N4S/c1-15(2)13-18-7-11-19(12-8-18)17(4)22-24-25-23-27(22)26-21(14-28-23)20-9-5-16(3)6-10-20/h5-12,15,17H,13-14H2,1-4H3
InChIKeyJJEKVUPTLOWCGT-UHFFFAOYSA-N
MW390.56 g/mol
LogP5.29
Rot. Bonds5

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

6-(4-methylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 127028578) has the molecular formula C23H26N4S and a molecular weight of 390.56 g/mol. Its IUPAC name is 6-(4-methylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-methylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID127028578
Molecular FormulaC23H26N4S
Molecular Weight390.56 g/mol
Exact Mass390.19
IUPAC Name6-(4-methylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1ccc(C2=Nn3c(nnc3C(C)c3ccc(CC(C)C)cc3)SC2)cc1
InChIInChI=1S/C23H26N4S/c1-15(2)13-18-7-11-19(12-8-18)17(4)22-24-25-23-27(22)26-21(14-28-23)20-9-5-16(3)6-10-20/h5-12,15,17H,13-14H2,1-4H3
InChIKeyJJEKVUPTLOWCGT-UHFFFAOYSA-N
XLogP5.29
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-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-methylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 127028578) is 6-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Cc1ccc(C2=Nn3c(nnc3C(C)c3ccc(CC(C)C)cc3)SC2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is JJEKVUPTLOWCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4S/c1-15(2)13-18-7-11-19(12-8-18)17(4)22-24-25-23-27(22)26-21(14-28-23)20-9-5-16(3)6-10-20/h5-12,15,17H,13-14H2,1-4H3.
What are the key properties of 6-(4-methylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-methylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 390.56 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 127028578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).