3-(4-tert-butylphenyl)-6,7-bis(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C28H28N4S — CID 3296722

IUPAC3-(4-tert-butylphenyl)-6,7-bis(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1ccc(C2=Nn3c(nnc3-c3ccc(C(C)(C)C)cc3)SC2c2ccc(C)cc2)cc1
InChIInChI=1S/C28H28N4S/c1-18-6-10-20(11-7-18)24-25(21-12-8-19(2)9-13-21)33-27-30-29-26(32(27)31-24)22-14-16-23(17-15-22)28(3,4)5/h6-17,25H,1-5H3
InChIKeyMXFTYNFXLUTRBX-UHFFFAOYSA-N
MW452.63 g/mol
LogP6.96
Rot. Bonds3

About 3-(4-tert-butylphenyl)-6,7-bis(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-(4-tert-butylphenyl)-6,7-bis(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 3296722) has the molecular formula C28H28N4S and a molecular weight of 452.63 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6,7-bis(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-6,7-bis(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID3296722
Molecular FormulaC28H28N4S
Molecular Weight452.63 g/mol
Exact Mass452.20
IUPAC Name3-(4-tert-butylphenyl)-6,7-bis(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1ccc(C2=Nn3c(nnc3-c3ccc(C(C)(C)C)cc3)SC2c2ccc(C)cc2)cc1
InChIInChI=1S/C28H28N4S/c1-18-6-10-20(11-7-18)24-25(21-12-8-19(2)9-13-21)33-27-30-29-26(32(27)31-24)22-14-16-23(17-15-22)28(3,4)5/h6-17,25H,1-5H3
InChIKeyMXFTYNFXLUTRBX-UHFFFAOYSA-N
XLogP6.96
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-6,7-bis(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(4-tert-butylphenyl)-6,7-bis(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 3296722) is 3-(4-tert-butylphenyl)-6,7-bis(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-6,7-bis(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(4-tert-butylphenyl)-6,7-bis(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Cc1ccc(C2=Nn3c(nnc3-c3ccc(C(C)(C)C)cc3)SC2c2ccc(C)cc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-6,7-bis(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is MXFTYNFXLUTRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4S/c1-18-6-10-20(11-7-18)24-25(21-12-8-19(2)9-13-21)33-27-30-29-26(32(27)31-24)22-14-16-23(17-15-22)28(3,4)5/h6-17,25H,1-5H3.
What are the key properties of 3-(4-tert-butylphenyl)-6,7-bis(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(4-tert-butylphenyl)-6,7-bis(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 452.63 g/mol, XLogP of 6.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-6,7-bis(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 3296722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).