5-[4-ethyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]pentan-1-amine hydroiodide

• ChemBase ID: 249486
• Molecular Formular: C10H21IN4S
• Molecular Mass: 356.27001
• Monoisotopic Mass: 356.05316569
• SMILES: n1(c(nnc1CCCCCN)SC)CC.I
• Canonical SMILES: NCCCCCc1nnc(n1CC)SC.I
• InChI: InChI=1S/C10H20N4S.HI/c1-3-14-9(7-5-4-6-8-11)12-13-10(14)15-2;/h3-8,11H2,1-2H3;1H
• InChIKey: YXLZAYXNWXPSMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-ethyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]pentan-1-amine hydroiodide
• IUPAC Traditional name: 5-[4-ethyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]pentan-1-amine hydroiodide
• Synonyms: 5-[4-ethyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]pentan-1-amine hydroiodide

Database IDs

• MDL Number: MFCD08270248
• PubChem SID: 164305396
• PubChem CID: 43810442

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.623317
• LogD (pH = 7.4): -1.2031909
• Log P: 1.4010215
• Molar Refractivity: 67.5633 cm^3
• Polarizability: 25.430878 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.626

Product Information

• Purity: 95%
• Salt Data: HI