5-methyl-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid

C8H13N3O4S — CID 63195867

IUPAC5-methyl-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CCCS(C)(=O)=O
InChIInChI=1S/C8H13N3O4S/c1-6-7(8(12)13)9-10-11(6)4-3-5-16(2,14)15/h3-5H2,1-2H3,(H,12,13)
InChIKeyGEMHTOBVBBSVJV-UHFFFAOYSA-N
MW247.28 g/mol
LogP-0.28
Rot. Bonds5

About 5-methyl-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid

5-methyl-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid (PubChem CID 63195867) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is 5-methyl-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid
PubChem CID63195867
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name5-methyl-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CCCS(C)(=O)=O
InChIInChI=1S/C8H13N3O4S/c1-6-7(8(12)13)9-10-11(6)4-3-5-16(2,14)15/h3-5H2,1-2H3,(H,12,13)
InChIKeyGEMHTOBVBBSVJV-UHFFFAOYSA-N
XLogP-0.28
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid (CID 63195867) is 5-methyl-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1CCCS(C)(=O)=O.
What is the InChIKey of 5-methyl-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid?
The InChIKey is GEMHTOBVBBSVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S/c1-6-7(8(12)13)9-10-11(6)4-3-5-16(2,14)15/h3-5H2,1-2H3,(H,12,13).
What are the key properties of 5-methyl-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid?
5-methyl-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid has a molecular weight of 247.28 g/mol, XLogP of -0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 63195867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).