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

• ChemBase ID: 61165
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: n1c([nH]nc1CCC)N
• Canonical SMILES: CCCc1n[nH]c(n1)N
• InChI: InChI=1S/C5H10N4/c1-2-3-4-7-5(6)9-8-4/h2-3H2,1H3,(H3,6,7,8,9)
• InChIKey: GCPOFDRZTYMDKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 60016-62-8
• MDL Number: MFCD07366086
• PubChem SID: 162026906
• PubChem CID: 726572

CALCULATED PROPERTIES

• Acid pKa: 11.64715
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0075865844
• LogD (pH = 7.4): 0.01765528
• Log P: 0.017817426
• Molar Refractivity: 37.0713 cm^3
• Polarizability: 12.870457 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false