[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amine

• ChemBase ID: 285205
• Molecular Formular: C8H14N4
• Molecular Mass: 166.22356
• Monoisotopic Mass: 166.12184647
• SMILES: n1(c(nnc1CNC)C1CC1)C
• Canonical SMILES: CNCc1nnc(n1C)C1CC1
• InChI: InChI=1S/C8H14N4/c1-9-5-7-10-11-8(12(7)2)6-3-4-6/h6,9H,3-5H2,1-2H3
• InChIKey: NNZAJHWGMAZTPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amine
• IUPAC Traditional name: [(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)amine
• Synonyms: [(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amine

Database IDs

• MDL Number: MFCD20731216
• PubChem SID: 180670736
• PubChem CID: 56828111

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4886131
• LogD (pH = 7.4): -0.80619764
• Log P: -0.34762356
• Molar Refractivity: 48.5406 cm^3
• Polarizability: 17.952166 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.0

Product Information

• Purity: 95%