2-({5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}sulfanyl)acetic acid

• ChemBase ID: 11492
• Molecular Formular: C9H10N4O2S
• Molecular Mass: 238.2663
• Monoisotopic Mass: 238.05244658
• SMILES: c12n(c(nn1)SCC(=O)O)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)nc2n1c(SCC(=O)O)nn2
• InChI: InChI=1S/C9H10N4O2S/c1-5-3-6(2)13-8(10-5)11-12-9(13)16-4-7(14)15/h3H,4H2,1-2H3,(H,14,15)
• InChIKey: OVGCPCFQTVGRJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}sulfanyl)acetic acid
• Synonyms: (5,7-Dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)-acetic acid

Database IDs

• CAS Number: 41266-71-1
• MDL Number: MFCD01960597
• PubChem SID: 160974799
• PubChem CID: 705437

CALCULATED PROPERTIES

• Acid pKa: 3.55326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2843118
• LogD (pH = 7.4): -3.702156
• Log P: -0.3431087
• Molar Refractivity: 63.2114 cm^3
• Polarizability: 22.426388 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.103

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%