1-(1-methyl-1H-1,2,4-triazol-5-yl)propan-1-amine

• ChemBase ID: 307976
• Molecular Formular: C6H12N4
• Molecular Mass: 140.18628
• Monoisotopic Mass: 140.1061964
• SMILES: c1(ncnn1C)C(N)CC
• Canonical SMILES: CCC(c1ncnn1C)N
• InChI: InChI=1S/C6H12N4/c1-3-5(7)6-8-4-9-10(6)2/h4-5H,3,7H2,1-2H3
• InChIKey: SGXWUDGJVDSLSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 959239-47-5
• MDL Number: MFCD09864476

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5716856
• LogD (pH = 7.4): -0.91023517
• Log P: 0.004807757
• Molar Refractivity: 50.9538 cm^3
• Polarizability: 15.067797 Å^3
• Polar Surface Area: 56.73 Å^2