5-tert-butyl-4H-1,2,4-triazol-3-amine

• ChemBase ID: 18822
• Molecular Formular: C6H12N4
• Molecular Mass: 140.18628
• Monoisotopic Mass: 140.1061964
• SMILES: [nH]1c(nnc1N)C(C)(C)C
• Canonical SMILES: CC(c1nnc([nH]1)N)(C)C
• InChI: InChI=1S/C6H12N4/c1-6(2,3)4-8-5(7)10-9-4/h1-3H3,(H3,7,8,9,10)
• InChIKey: WJYHYRWRTPOGSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-4H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-tert-butyl-4H-1,2,4-triazol-3-amine
• Synonyms: 5-tert-Butyl-4H-[1,2,4]triazol-3-ylamine; 5-TERT-BUTYL-4H-1,2,4-TRIAZOL-3-AMINE

Database IDs

• CAS Number: 202403-45-0
• MDL Number: MFCD04966854
• PubChem SID: 160982129
• PubChem CID: 3816620

CALCULATED PROPERTIES

• Acid pKa: 11.2612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.66530585
• LogD (pH = 7.4): 0.6721076
• Log P: 0.6722493
• Molar Refractivity: 41.5458 cm^3
• Polarizability: 14.702093 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%