5-(trifluoromethyl)-4H-1,2,4-triazol-3-amine

• ChemBase ID: 37001
• Molecular Formular: C3H3F3N4
• Molecular Mass: 152.0779296
• Monoisotopic Mass: 152.03098078
• SMILES: [nH]1c(nnc1C(F)(F)F)N
• Canonical SMILES: FC(c1nnc([nH]1)N)(F)F
• InChI: InChI=1S/C3H3F3N4/c4-3(5,6)1-8-2(7)10-9-1/h(H3,7,8,9,10)
• InChIKey: NQNDCVURMZJFNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-4H-1,2,4-triazol-3-amine; 3-(trifluoromethyl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-(trifluoromethyl)-4H-1,2,4-triazol-3-amine; 5-(trifluoromethyl)-2H-1,2,4-triazol-3-amine
• Synonyms: 5-(Trifluoromethyl)-4H-1,2,4-triazol-3-amine; 3-(trifluoromethyl)-1H-1,2,4-triazol-5-amine; 5-Trifluoromethyl-4H-[1,2,4]triazol-3-ylamine

Database IDs

• CAS Number: 25979-00-4
• MDL Number: MFCD00226063; MFCD00524733
• PubChem SID: 161000308
• PubChem CID: 350826

CALCULATED PROPERTIES

• Acid pKa: 8.194499
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1191729
• LogD (pH = 7.4): 0.9835461
• Log P: 1.1213835
• Molar Refractivity: 28.7278 cm^3
• Polarizability: 9.155483 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 0.058

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%