4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoic acid

C18H14N4O3S — CID 59665126

About 4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoic acid

4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoic acid (PubChem CID 59665126) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is 4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoic acid
• PubChem CID: 59665126
• Molecular Formula: C18H14N4O3S
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.08
• IUPAC Name: 4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoic acid
• SMILES: COc1ccccc1-c1nnc2n1N=C(c1ccc(C(=O)O)cc1)CS2
• InChI: InChI=1S/C18H14N4O3S/c1-25-15-5-3-2-4-13(15)16-19-20-18-22(16)21-14(10-26-18)11-6-8-12(9-7-11)17(23)24/h2-9H,10H2,1H3,(H,23,24)
• InChIKey: YBWPFVNUGFUPQQ-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 89.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.40
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoic acid?

The IUPAC name of 4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoic acid (CID 59665126) is 4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoic acid.

What is the SMILES notation for 4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoic acid?

The canonical SMILES for 4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoic acid is COc1ccccc1-c1nnc2n1N=C(c1ccc(C(=O)O)cc1)CS2.

What is the InChIKey of 4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoic acid?

The InChIKey is YBWPFVNUGFUPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S/c1-25-15-5-3-2-4-13(15)16-19-20-18-22(16)21-14(10-26-18)11-6-8-12(9-7-11)17(23)24/h2-9H,10H2,1H3,(H,23,24).

What are the key properties of 4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoic acid?

4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoic acid has a molecular weight of 366.40 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoic acid is sourced from PubChem (CID 59665126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).