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

• ChemBase ID: 307489
• Molecular Formular: C7H14N4
• Molecular Mass: 154.21286
• Monoisotopic Mass: 154.12184647
• SMILES: n1(c(nnc1)CNC)CCC
• Canonical SMILES: CCCn1cnnc1CNC
• InChI: InChI=1S/C7H14N4/c1-3-4-11-6-9-10-7(11)5-8-2/h6,8H,3-5H2,1-2H3
• InChIKey: UFQHINLXKSGFEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691600

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4836187
• LogD (pH = 7.4): -0.8097449
• Log P: -0.37115416
• Molar Refractivity: 45.9733 cm^3
• Polarizability: 16.914698 Å^3
• Polar Surface Area: 42.74 Å^2