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

• ChemBase ID: 124255
• Molecular Formular: C10H15ClN4S
• Molecular Mass: 258.7709
• Monoisotopic Mass: 258.07059518
• SMILES: n12c(nnc1cccc2)C(N)CCSC.Cl
• Canonical SMILES: CSCCC(c1nnc2n1cccc2)N.Cl
• InChI: InChI=1S/C10H14N4S.ClH/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;1H
• InChIKey: BNHDTCUAEBCXSY-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 hydrochloride
• IUPAC Traditional name: 3-(methylsulfanyl)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propan-1-amine hydrochloride
• Synonyms: 1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-3-(methylthio)propan-1-amine hydrochloride

Database IDs

• PubChem SID: 162218608
• PubChem CID: 51051965

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

Product Information

• Salt Data: HCl