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

• ChemBase ID: 249710
• Molecular Formular: C10H20N4S
• Molecular Mass: 228.3576
• Monoisotopic Mass: 228.14086766
• SMILES: n1(c(nnc1CCCN)SC)CC(C)C
• Canonical SMILES: NCCCc1nnc(n1CC(C)C)SC
• InChI: InChI=1S/C10H20N4S/c1-8(2)7-14-9(5-4-6-11)12-13-10(14)15-3/h8H,4-7,11H2,1-3H3
• InChIKey: OZVVGHPOHUFVIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07311124
• PubChem SID: 164305620
• PubChem CID: 4962617

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6208515
• LogD (pH = 7.4): -1.0958867
• Log P: 1.3993794
• Molar Refractivity: 67.3569 cm^3
• Polarizability: 25.43084 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.496

Product Information

• Purity: 95%