5-amino-3-sulfanyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-ol

• ChemBase ID: 11111
• Molecular Formular: C5H5N5OS
• Molecular Mass: 183.1911
• Monoisotopic Mass: 183.02148081
• SMILES: c12n(c(cc(n1)O)N)c(nn2)S
• Canonical SMILES: Oc1cc(N)n2c(n1)nnc2S
• InChI: InChI=1S/C5H5N5OS/c6-2-1-3(11)7-4-8-9-5(12)10(2)4/h1H,6H2,(H,9,12)(H,7,8,11)
• InChIKey: MRCIJKJAQFEBSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-sulfanyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-ol
• IUPAC Traditional name: 5-amino-3-sulfanyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-ol
• Synonyms: 5-Amino-3-mercapto-[1,2,4]triazolo-[4,3-a]pyrimidin-7-ol; 5-Amino-3-mercapto-[1,2,4]triazolo[4,3-a]pyrimidin-7-ol

Database IDs

• CAS Number: 41266-68-6
• MDL Number: MFCD01950933
• PubChem SID: 160974418
• PubChem CID: 1906422

CALCULATED PROPERTIES

• Acid pKa: 7.262132
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.83161736
• LogD (pH = 7.4): -1.1801436
• Log P: -0.8244423
• Molar Refractivity: 48.737 cm^3
• Polarizability: 16.46086 Å^3
• Polar Surface Area: 89.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.682

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%