2-(3-propyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)acetic acid

• ChemBase ID: 249516
• Molecular Formular: C7H11N3O2S
• Molecular Mass: 201.24614
• Monoisotopic Mass: 201.05719761
• SMILES: n1(c(nnc1CCC)S)CC(=O)O
• Canonical SMILES: CCCc1nnc(n1CC(=O)O)S
• InChI: InChI=1S/C7H11N3O2S/c1-2-3-5-8-9-7(13)10(5)4-6(11)12/h2-4H2,1H3,(H,9,13)(H,11,12)
• InChIKey: XMKLBQBIIALMQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-propyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)acetic acid
• IUPAC Traditional name: (3-propyl-5-sulfanyl-1,2,4-triazol-4-yl)acetic acid
• Synonyms: (3-mercapto-5-propyl-4H-1,2,4-triazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD06655867
• PubChem SID: 164305426
• PubChem CID: 4962445

CALCULATED PROPERTIES

• Acid pKa: 3.6187787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2948203
• LogD (pH = 7.4): -2.866269
• Log P: 0.41814306
• Molar Refractivity: 51.362 cm^3
• Polarizability: 19.065027 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 0.453

Product Information

• Purity: 95%