2-{5-[(1R,2R)-1-amino-2-hydroxypropyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 399857
• Molecular Formular: C10H18N4O3S
• Molecular Mass: 274.33992
• Monoisotopic Mass: 274.10996146
• SMILES: c1(n(nc(n1)CCSC)CC(=O)O)[C@H]([C@H](O)C)N
• Canonical SMILES: CSCCc1nn(c(n1)[C@H]([C@H](O)C)N)CC(=O)O
• InChI: InChI=1S/C10H18N4O3S/c1-6(15)9(11)10-12-7(3-4-18-2)13-14(10)5-8(16)17/h6,9,15H,3-5,11H2,1-2H3,(H,16,17)/t6-,9+/m1/s1
• InChIKey: QTABKBJQHYZSAR-MUWHJKNJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(1R,2R)-1-amino-2-hydroxypropyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: {5-[(1R,2R)-1-amino-2-hydroxypropyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}acetic acid
• Synonyms: {5-[(1R,2R)-1-amino-2-hydroxypropyl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -2.7679813
• Log P: -2.629312
• Molar Refractivity: 80.1825 cm^3
• Polarizability: 26.723108 Å^3
• Polar Surface Area: 114.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.4388704
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.6265192

供应商提供(Chembridge)

• Log P: -0.06
• LOG S: -3.22
• Polar Surface Area: 114.26 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 3