5-methyl-7-(4-methylsulfonylphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid

C13H13N5O4S — CID 91523242

IUPAC5-methyl-7-(4-methylsulfonylphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC1=Nc2nnnn2C(c2ccc(S(C)(=O)=O)cc2)C1C(=O)O
InChIInChI=1S/C13H13N5O4S/c1-7-10(12(19)20)11(18-13(14-7)15-16-17-18)8-3-5-9(6-4-8)23(2,21)22/h3-6,10-11H,1-2H3,(H,19,20)
InChIKeyKQYIATXHUUSAHG-UHFFFAOYSA-N
MW335.35 g/mol
LogP0.47
Rot. Bonds3

About 5-methyl-7-(4-methylsulfonylphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid

5-methyl-7-(4-methylsulfonylphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 91523242) has the molecular formula C13H13N5O4S and a molecular weight of 335.35 g/mol. Its IUPAC name is 5-methyl-7-(4-methylsulfonylphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-7-(4-methylsulfonylphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID91523242
Molecular FormulaC13H13N5O4S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC Name5-methyl-7-(4-methylsulfonylphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC1=Nc2nnnn2C(c2ccc(S(C)(=O)=O)cc2)C1C(=O)O
InChIInChI=1S/C13H13N5O4S/c1-7-10(12(19)20)11(18-13(14-7)15-16-17-18)8-3-5-9(6-4-8)23(2,21)22/h3-6,10-11H,1-2H3,(H,19,20)
InChIKeyKQYIATXHUUSAHG-UHFFFAOYSA-N
XLogP0.47
TPSA127.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(4-methylsulfonylphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-7-(4-methylsulfonylphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 91523242) is 5-methyl-7-(4-methylsulfonylphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-7-(4-methylsulfonylphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-7-(4-methylsulfonylphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid is CC1=Nc2nnnn2C(c2ccc(S(C)(=O)=O)cc2)C1C(=O)O.
What is the InChIKey of 5-methyl-7-(4-methylsulfonylphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is KQYIATXHUUSAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4S/c1-7-10(12(19)20)11(18-13(14-7)15-16-17-18)8-3-5-9(6-4-8)23(2,21)22/h3-6,10-11H,1-2H3,(H,19,20).
What are the key properties of 5-methyl-7-(4-methylsulfonylphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
5-methyl-7-(4-methylsulfonylphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 335.35 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(4-methylsulfonylphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 91523242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).