(3,5-13C2,1,2-15N2)-1H-1,2,4-triazol-3-amine

• ChemBase ID: 160549
• Molecular Formular: C2H4N4
• Molecular Mass: 88.05208747
• Monoisotopic Mass: 88.04437561
• SMILES: n1[13c]([15n][15nH][13cH]1)N
• Canonical SMILES: N[13c]1[15n][15nH][13cH]n1
• InChI: InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/i1+1,2+1,5+1,6+1
• InChIKey: KLSJWNVTNUYHDU-MAUGHLKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-^1^3C₂,1,2-^1^5N₂)-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: (3,5-^1^3C₂,1,2-^1^5N₂)-1H-1,2,4-triazol-3-amine
• Synonyms: 1H-1,2,4-Triazol-5-amine-13C2,15N2; 3-Amino-s-triazole-13C2,15N2; (4H-1,2,4-Triazol-3-yl)amine-13C2,15N2; 1H-1,2,4-Triazolamine-13C2,15N2; 3-Aminotriazole-13C2,15N2; 5-Amino-1,2,4-triazole-13C2,15N2; 5-Amino-1H-1,2,4-triazole-13C2,15N2; ATA-13C2,15N2; Amerol-13C2,15N2; Aminotriazole-13C2,15N2; Amitrol-13C2,15N2; Amitrol 90-13C2,15N2; Amitrol T-13C2,15N2; Amizol-13C2,15N2; Azaplant-13C2,15N2; Azolan-13C2,15N2; Cytrol-13C2,15N2; Cytrole-13C2,15N2; ENT 25445-13C2,15N2; Herbizole-13C2,15N2; Maxata-13C2,15N2; NSC 34809-13C2,15N2; TMG-13C2,15N2; Weedazol-13C2,15N2; Amitrole-13C2,15N2

Database IDs

• CAS Number: 1346603-92-6
• PubChem SID: 162254684
• PubChem CID: 71313376

CALCULATED PROPERTIES

• Acid pKa: 13.105708
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5595978
• LogD (pH = 7.4): -0.5592352
• Log P: -0.5592298
• Molar Refractivity: 23.5659 cm^3
• Polarizability: 7.4636416 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 152-154°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A633382

Labelled Amitrole (A633380). Herbicide; plant regulator.

REFERENCES

• Wilson, V., et al.: Toxicol. Sci., 66, 69 (2002)
• Laville, N., et al.: Toxicology, 228, 98 (2002)