1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2-sulfonic acid

C10H13N5O4S — CID 59018913

IUPAC1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2-sulfonic acid
SMILESCc1cc(=O)n2[nH]c(N3CCCC3S(=O)(=O)O)nc2n1
InChIInChI=1S/C10H13N5O4S/c1-6-5-7(16)15-9(11-6)12-10(13-15)14-4-2-3-8(14)20(17,18)19/h5,8H,2-4H2,1H3,(H,11,12,13)(H,17,18,19)
InChIKeyUPAVISKQAFJQSB-UHFFFAOYSA-N
MW299.31 g/mol
LogP-0.46
Rot. Bonds2

About 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2-sulfonic acid

1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2-sulfonic acid (PubChem CID 59018913) has the molecular formula C10H13N5O4S and a molecular weight of 299.31 g/mol. Its IUPAC name is 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2-sulfonic acid.

Molecular Properties

Compound Name1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2-sulfonic acid
PubChem CID59018913
Molecular FormulaC10H13N5O4S
Molecular Weight299.31 g/mol
Exact Mass299.07
IUPAC Name1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2-sulfonic acid
SMILESCc1cc(=O)n2[nH]c(N3CCCC3S(=O)(=O)O)nc2n1
InChIInChI=1S/C10H13N5O4S/c1-6-5-7(16)15-9(11-6)12-10(13-15)14-4-2-3-8(14)20(17,18)19/h5,8H,2-4H2,1H3,(H,11,12,13)(H,17,18,19)
InChIKeyUPAVISKQAFJQSB-UHFFFAOYSA-N
XLogP-0.46
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2-sulfonic 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 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2-sulfonic acid?
The IUPAC name of 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2-sulfonic acid (CID 59018913) is 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2-sulfonic acid.
What is the SMILES notation for 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2-sulfonic acid?
The canonical SMILES for 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2-sulfonic acid is Cc1cc(=O)n2[nH]c(N3CCCC3S(=O)(=O)O)nc2n1.
What is the InChIKey of 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2-sulfonic acid?
The InChIKey is UPAVISKQAFJQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O4S/c1-6-5-7(16)15-9(11-6)12-10(13-15)14-4-2-3-8(14)20(17,18)19/h5,8H,2-4H2,1H3,(H,11,12,13)(H,17,18,19).
What are the key properties of 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2-sulfonic acid?
1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2-sulfonic acid has a molecular weight of 299.31 g/mol, XLogP of -0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2-sulfonic acid is sourced from PubChem (CID 59018913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).