(4-propyl-4H-1,2,4-triazol-3-yl)methanamine

• ChemBase ID: 307322
• Molecular Formular: C6H12N4
• Molecular Mass: 140.18628
• Monoisotopic Mass: 140.1061964
• SMILES: n1(c(nnc1)CN)CCC
• Canonical SMILES: CCCn1cnnc1CN
• InChI: InChI=1S/C6H12N4/c1-2-3-10-5-8-9-6(10)4-7/h5H,2-4,7H2,1H3
• InChIKey: ATLOZABIEKOERI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-propyl-4H-1,2,4-triazol-3-yl)methanamine
• IUPAC Traditional name: (4-propyl-1,2,4-triazol-3-yl)methanamine
• Synonyms: 1-(4-propyl-4H-1,2,4-triazol-3-yl)methanamine

Database IDs

• MDL Number: MFCD09055323

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1249168
• LogD (pH = 7.4): -1.4314952
• Log P: -0.80373454
• Molar Refractivity: 41.1987 cm^3
• Polarizability: 15.076591 Å^3
• Polar Surface Area: 56.73 Å^2