1-(4-methoxyphenyl)-1-methyl-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

C16H15N3OS — CID 3152162

IUPAC1-(4-methoxyphenyl)-1-methyl-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCOc1ccc(C2(C)NN=C3Sc4ccccc4N32)cc1
InChIInChI=1S/C16H15N3OS/c1-16(11-7-9-12(20-2)10-8-11)18-17-15-19(16)13-5-3-4-6-14(13)21-15/h3-10,18H,1-2H3
InChIKeyXJSQBVVIMNRUBN-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.35
Rot. Bonds2

About 1-(4-methoxyphenyl)-1-methyl-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

1-(4-methoxyphenyl)-1-methyl-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 3152162) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-1-methyl-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-1-methyl-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID3152162
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name1-(4-methoxyphenyl)-1-methyl-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCOc1ccc(C2(C)NN=C3Sc4ccccc4N32)cc1
InChIInChI=1S/C16H15N3OS/c1-16(11-7-9-12(20-2)10-8-11)18-17-15-19(16)13-5-3-4-6-14(13)21-15/h3-10,18H,1-2H3
InChIKeyXJSQBVVIMNRUBN-UHFFFAOYSA-N
XLogP3.35
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-1-methyl-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 1-(4-methoxyphenyl)-1-methyl-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 3152162) is 1-(4-methoxyphenyl)-1-methyl-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-1-methyl-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 1-(4-methoxyphenyl)-1-methyl-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is COc1ccc(C2(C)NN=C3Sc4ccccc4N32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-1-methyl-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is XJSQBVVIMNRUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-16(11-7-9-12(20-2)10-8-11)18-17-15-19(16)13-5-3-4-6-14(13)21-15/h3-10,18H,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-1-methyl-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
1-(4-methoxyphenyl)-1-methyl-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole has a molecular weight of 297.38 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-1-methyl-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 3152162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).