5-methyl-1-propyl-1H-1,2,4-triazol-3-amine

• ChemBase ID: 309327
• Molecular Formular: C6H12N4
• Molecular Mass: 140.18628
• Monoisotopic Mass: 140.1061964
• SMILES: n1c(nn(c1C)CCC)N
• Canonical SMILES: Cc1nc(nn1CCC)N
• InChI: InChI=1S/C6H12N4/c1-3-4-10-5(2)8-6(7)9-10/h3-4H2,1-2H3,(H2,7,9)
• InChIKey: ZZGBQCDYVODUBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-propyl-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-methyl-1-propyl-1,2,4-triazol-3-amine
• Synonyms: 5-methyl-1-propyl-1H-1,2,4-triazol-3-amine

Database IDs

• CAS Number: 1227465-52-2
• MDL Number: MFCD16556129

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5656644
• LogD (pH = 7.4): 0.5668265
• Log P: 0.56684136
• Molar Refractivity: 52.4952 cm^3
• Polarizability: 14.609652 Å^3
• Polar Surface Area: 56.73 Å^2