3-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid

• ChemBase ID: 312109
• Molecular Formular: C11H12N4O2S
• Molecular Mass: 264.30358
• Monoisotopic Mass: 264.06809664
• SMILES: n1(c(nnc1SCCC(=O)O)c1cnccc1)C
• Canonical SMILES: OC(=O)CCSc1nnc(n1C)c1cccnc1
• InChI: InChI=1S/C11H12N4O2S/c1-15-10(8-3-2-5-12-7-8)13-14-11(15)18-6-4-9(16)17/h2-3,5,7H,4,6H2,1H3,(H,16,17)
• InChIKey: HALAQBMWVIUCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
• IUPAC Traditional name: 3-{[4-methyl-5-(pyridin-3-yl)-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
• Synonyms: 3-{[4-methyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}propanoic acid

Database IDs

• CAS Number: 333786-74-6
• MDL Number: MFCD02572987

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.833563
• LogD (pH = 7.4): -2.3990252
• Log P: 0.22336428
• Molar Refractivity: 80.1358 cm^3
• Polarizability: 26.538744 Å^3
• Polar Surface Area: 80.9 Å^2