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

C22H24N4S — CID 127037142

IUPAC3-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)Cc1ccc(C(C)c2nnc3n2N=C(c2ccccc2)CS3)cc1
InChIInChI=1S/C22H24N4S/c1-15(2)13-17-9-11-18(12-10-17)16(3)21-23-24-22-26(21)25-20(14-27-22)19-7-5-4-6-8-19/h4-12,15-16H,13-14H2,1-3H3
InChIKeyIFMHBJLRTFEPOR-UHFFFAOYSA-N
MW376.53 g/mol
LogP4.99
Rot. Bonds5

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

3-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 127037142) has the molecular formula C22H24N4S and a molecular weight of 376.53 g/mol. Its IUPAC name is 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID127037142
Molecular FormulaC22H24N4S
Molecular Weight376.53 g/mol
Exact Mass376.17
IUPAC Name3-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)Cc1ccc(C(C)c2nnc3n2N=C(c2ccccc2)CS3)cc1
InChIInChI=1S/C22H24N4S/c1-15(2)13-17-9-11-18(12-10-17)16(3)21-23-24-22-26(21)25-20(14-27-22)19-7-5-4-6-8-19/h4-12,15-16H,13-14H2,1-3H3
InChIKeyIFMHBJLRTFEPOR-UHFFFAOYSA-N
XLogP4.99
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 127037142) is 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC(C)Cc1ccc(C(C)c2nnc3n2N=C(c2ccccc2)CS3)cc1.
What is the InChIKey of 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is IFMHBJLRTFEPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4S/c1-15(2)13-17-9-11-18(12-10-17)16(3)21-23-24-22-26(21)25-20(14-27-22)19-7-5-4-6-8-19/h4-12,15-16H,13-14H2,1-3H3.
What are the key properties of 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 376.53 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 127037142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).