3-(methylsulfanyl)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propan-1-amine dihydrochloride

• ChemBase ID: 250797
• Molecular Formular: C10H16Cl2N4S
• Molecular Mass: 295.23184
• Monoisotopic Mass: 294.04727289
• SMILES: n12c(nnc1cccc2)C(N)CCSC.Cl.Cl
• Canonical SMILES: CSCCC(c1nnc2n1cccc2)N.Cl.Cl
• InChI: InChI=1S/C10H14N4S.2ClH/c1-15-7-5-8(11)10-13-12-9-4-2-3-6-14(9)10;;/h2-4,6,8H,5,7,11H2,1H3;2*1H
• InChIKey: JSLXKVBGCLCLDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propan-1-amine dihydrochloride
• IUPAC Traditional name: 3-(methylsulfanyl)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propan-1-amine dihydrochloride
• Synonyms: 3-(methylthio)-1-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD07687285
• PubChem SID: 164306707
• PubChem CID: 16332765

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.351624
• LogD (pH = 7.4): -0.68792677
• Log P: 0.21822527
• Molar Refractivity: 65.5356 cm^3
• Polarizability: 24.354416 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): -0.203

Product Information

• Purity: 95%
• Salt Data: 2HCl