7-(2-chloro-4-methylphenyl)sulfonyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

C14H15ClN4O4S — CID 122072738

About 7-(2-chloro-4-methylphenyl)sulfonyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

7-(2-chloro-4-methylphenyl)sulfonyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (PubChem CID 122072738) has the molecular formula C14H15ClN4O4S and a molecular weight of 370.82 g/mol. Its IUPAC name is 7-(2-chloro-4-methylphenyl)sulfonyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.

Molecular Properties

• Compound Name: 7-(2-chloro-4-methylphenyl)sulfonyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
• PubChem CID: 122072738
• Molecular Formula: C14H15ClN4O4S
• Molecular Weight: 370.82 g/mol
• Exact Mass: 370.05
• IUPAC Name: 7-(2-chloro-4-methylphenyl)sulfonyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)N2Cc3nnc(C)n3CC2C(=O)O)c(Cl)c1
• InChI: InChI=1S/C14H15ClN4O4S/c1-8-3-4-12(10(15)5-8)24(22,23)19-7-13-17-16-9(2)18(13)6-11(19)14(20)21/h3-5,11H,6-7H2,1-2H3,(H,20,21)
• InChIKey: NRCNWURMQVTTGM-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 105.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.82
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-(2-chloro-4-methylphenyl)sulfonyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (CID 122072738) is 7-(2-chloro-4-methylphenyl)sulfonyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.

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

The canonical SMILES for 7-(2-chloro-4-methylphenyl)sulfonyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is Cc1ccc(S(=O)(=O)N2Cc3nnc(C)n3CC2C(=O)O)c(Cl)c1.

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

The InChIKey is NRCNWURMQVTTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O4S/c1-8-3-4-12(10(15)5-8)24(22,23)19-7-13-17-16-9(2)18(13)6-11(19)14(20)21/h3-5,11H,6-7H2,1-2H3,(H,20,21).

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

7-(2-chloro-4-methylphenyl)sulfonyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid has a molecular weight of 370.82 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-chloro-4-methylphenyl)sulfonyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 122072738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).