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

• ChemBase ID: 249861
• Molecular Formular: C11H20N4S
• Molecular Mass: 240.3683
• Monoisotopic Mass: 240.14086766
• SMILES: n1(c(nnc1CCCN)SC)C1CCCC1
• Canonical SMILES: NCCCc1nnc(n1C1CCCC1)SC
• InChI: InChI=1S/C11H20N4S/c1-16-11-14-13-10(7-4-8-12)15(11)9-5-2-3-6-9/h9H,2-8,12H2,1H3
• InChIKey: CHUGYRWUYVEDPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07323295
• PubChem SID: 164305771
• PubChem CID: 4962748

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: 16 - 18°C
• Hydrophobicity(logP): 0.511

Product Information

• Purity: 95%