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

C21H22N4OS — CID 3801841

IUPAC3-(4-tert-butylphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(C2=Nn3c(nnc3-c3ccc(C(C)(C)C)cc3)SC2)cc1
InChIInChI=1S/C21H22N4OS/c1-21(2,3)16-9-5-15(6-10-16)19-22-23-20-25(19)24-18(13-27-20)14-7-11-17(26-4)12-8-14/h5-12H,13H2,1-4H3
InChIKeyKQGQSFQCBXHWNP-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.61
Rot. Bonds3

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

3-(4-tert-butylphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 3801841) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID3801841
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name3-(4-tert-butylphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(C2=Nn3c(nnc3-c3ccc(C(C)(C)C)cc3)SC2)cc1
InChIInChI=1S/C21H22N4OS/c1-21(2,3)16-9-5-15(6-10-16)19-22-23-20-25(19)24-18(13-27-20)14-7-11-17(26-4)12-8-14/h5-12H,13H2,1-4H3
InChIKeyKQGQSFQCBXHWNP-UHFFFAOYSA-N
XLogP4.61
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(4-tert-butylphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 3801841) is 3-(4-tert-butylphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(4-tert-butylphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc(C2=Nn3c(nnc3-c3ccc(C(C)(C)C)cc3)SC2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is KQGQSFQCBXHWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-21(2,3)16-9-5-15(6-10-16)19-22-23-20-25(19)24-18(13-27-20)14-7-11-17(26-4)12-8-14/h5-12H,13H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(4-tert-butylphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 378.50 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 3801841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).