5-(dimethyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide

• ChemBase ID: 798281
• Molecular Formular: C6H10N6O
• Molecular Mass: 182.1832
• Monoisotopic Mass: 182.09160897
• SMILES: [nH]1cnc(c1N=NN(C)C)C(=O)N
• Canonical SMILES: CN(N=Nc1[nH]cnc1C(=O)N)C
• InChI: InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)
• InChIKey: FDKXTQMXEQVLRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide
• IUPAC Traditional name: dacarbazine - dtic
• Synonyms: 5-(3,3-dimethyl-1-triazenyl)imidazole-4-carboxamide

Database IDs

• CAS Number: 891986

CALCULATED PROPERTIES

• Acid pKa: 5.890213
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5566359
• LogD (pH = 7.4): -1.3159575
• Log P: -0.42588896
• Molar Refractivity: 49.7106 cm^3
• Polarizability: 16.888016 Å^3
• Polar Surface Area: 99.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%