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

C17H22N4O4S — CID 122072705

IUPAC3-methyl-7-(2,3,5,6-tetramethylphenyl)sulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2Cc3nnc(C)n3CC2C(=O)O)c1C
InChIInChI=1S/C17H22N4O4S/c1-9-6-10(2)12(4)16(11(9)3)26(24,25)21-8-15-19-18-13(5)20(15)7-14(21)17(22)23/h6,14H,7-8H2,1-5H3,(H,22,23)
InChIKeyYBBSZWWHNJLWMN-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.48
Rot. Bonds3

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

3-methyl-7-(2,3,5,6-tetramethylphenyl)sulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (PubChem CID 122072705) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-methyl-7-(2,3,5,6-tetramethylphenyl)sulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name3-methyl-7-(2,3,5,6-tetramethylphenyl)sulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
PubChem CID122072705
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name3-methyl-7-(2,3,5,6-tetramethylphenyl)sulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2Cc3nnc(C)n3CC2C(=O)O)c1C
InChIInChI=1S/C17H22N4O4S/c1-9-6-10(2)12(4)16(11(9)3)26(24,25)21-8-15-19-18-13(5)20(15)7-14(21)17(22)23/h6,14H,7-8H2,1-5H3,(H,22,23)
InChIKeyYBBSZWWHNJLWMN-UHFFFAOYSA-N
XLogP1.48
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methyl-7-(2,3,5,6-tetramethylphenyl)sulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2,3,5,6-tetramethylphenyl)sulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The IUPAC name of 3-methyl-7-(2,3,5,6-tetramethylphenyl)sulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (CID 122072705) is 3-methyl-7-(2,3,5,6-tetramethylphenyl)sulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for 3-methyl-7-(2,3,5,6-tetramethylphenyl)sulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The canonical SMILES for 3-methyl-7-(2,3,5,6-tetramethylphenyl)sulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is Cc1cc(C)c(C)c(S(=O)(=O)N2Cc3nnc(C)n3CC2C(=O)O)c1C.
What is the InChIKey of 3-methyl-7-(2,3,5,6-tetramethylphenyl)sulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The InChIKey is YBBSZWWHNJLWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-9-6-10(2)12(4)16(11(9)3)26(24,25)21-8-15-19-18-13(5)20(15)7-14(21)17(22)23/h6,14H,7-8H2,1-5H3,(H,22,23).
What are the key properties of 3-methyl-7-(2,3,5,6-tetramethylphenyl)sulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
3-methyl-7-(2,3,5,6-tetramethylphenyl)sulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid has a molecular weight of 378.45 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2,3,5,6-tetramethylphenyl)sulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 122072705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).