7-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

C16H17N5O3S — CID 122046543

About 7-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

7-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (PubChem CID 122046543) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is 7-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
• PubChem CID: 122046543
• Molecular Formula: C16H17N5O3S
• Molecular Weight: 359.41 g/mol
• Exact Mass: 359.11
• IUPAC Name: 7-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
• SMILES: COc1ccc2nc(CN3Cc4nnc(C)n4CC3C(=O)O)sc2c1
• InChI: InChI=1S/C16H17N5O3S/c1-9-18-19-14-7-20(12(16(22)23)6-21(9)14)8-15-17-11-4-3-10(24-2)5-13(11)25-15/h3-5,12H,6-8H2,1-2H3,(H,22,23)
• InChIKey: RAPNQPKSIGASSH-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.41
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?

The IUPAC name of 7-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (CID 122046543) is 7-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.

What is the SMILES notation for 7-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?

The canonical SMILES for 7-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is COc1ccc2nc(CN3Cc4nnc(C)n4CC3C(=O)O)sc2c1.

What is the InChIKey of 7-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?

The InChIKey is RAPNQPKSIGASSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S/c1-9-18-19-14-7-20(12(16(22)23)6-21(9)14)8-15-17-11-4-3-10(24-2)5-13(11)25-15/h3-5,12H,6-8H2,1-2H3,(H,22,23).

What are the key properties of 7-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?

7-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid has a molecular weight of 359.41 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 122046543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).