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

• ChemBase ID: 254648
• Molecular Formular: C11H21IN4S
• Molecular Mass: 368.28071
• Monoisotopic Mass: 368.05316569
• SMILES: n1(c(nnc1CCCN)SC)C1CCCC1.I
• Canonical SMILES: NCCCc1nnc(n1C1CCCC1)SC.I
• InChI: InChI=1S/C11H20N4S.HI/c1-16-11-14-13-10(7-4-8-12)15(11)9-5-2-3-6-9;/h9H,2-8,12H2,1H3;1H
• InChIKey: VAGKIRULHXYKQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164310558
• PubChem CID: 71758703

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5104369
• LogD (pH = 7.4): -0.98548776
• Log P: 1.509778
• Molar Refractivity: 70.0259 cm^3
• Polarizability: 26.544357 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.511

Product Information

• Purity: 95%