5-[(1E)-3-(2H3)methyltriaz-1-en-1-yl]-1H-imidazole-4-carboxamide

• ChemBase ID: 174851
• Molecular Formular: C5H8N6O
• Molecular Mass: 168.15662
• Monoisotopic Mass: 168.07595891
• SMILES: [nH]1cnc(c1/N=N/NC)C(=O)N
• Canonical SMILES: CN/N=N/c1c(nc[nH]1)C(=O)N
• InChI: InChI=1S/C5H8N6O/c1-7-11-10-5-3(4(6)12)8-2-9-5/h2H,1H3,(H2,6,12)(H,7,10)(H,8,9)
• InChIKey: MVBPAIHFZZKRGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1E)-3-(^2H₃)methyltriaz-1-en-1-yl]-1H-imidazole-4-carboxamide
• IUPAC Traditional name: 5-[(1E)-3-(^2H₃)methyltriaz-1-en-1-yl]-1H-imidazole-4-carboxamide
• Synonyms: Monomethyl-d3 Triaizeno Imidazole Carboxamide; 3-Methyl-d3-(triazenyl)imidazole-4-carboxamide; 5-(3-Methyl-d3-triazen-1-yl)imidazole-4-carboxamide; NSC 407347-d3; MTIC-d3

Database IDs

• PubChem SID: 164230761
• PubChem CID: 45039971

CALCULATED PROPERTIES

• Acid pKa: 5.895919
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6568947
• LogD (pH = 7.4): -1.4164703
• Log P: -0.527565
• Molar Refractivity: 55.4288 cm^3
• Polarizability: 15.073559 Å^3
• Polar Surface Area: 108.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M760002

A labelled metabolite of Temozolomide, an antineoplastic.