5-amino-1-ethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 116675
• Molecular Formular: C5H9N5O
• Molecular Mass: 155.15786
• Monoisotopic Mass: 155.08070993
• SMILES: c1(c(n(nn1)CC)N)C(=O)N
• Canonical SMILES: CCn1nnc(c1N)C(=O)N
• InChI: InChI=1S/C5H9N5O/c1-2-10-4(6)3(5(7)11)8-9-10/h2,6H2,1H3,(H2,7,11)
• InChIKey: YUJQDCRXBLWRAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-ethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1-ethyl-1,2,3-triazole-4-carboxamide
• Synonyms: 5-Amino-1-ethyl-1H-1,2,3-triazole-4-carboxamide

Database IDs

• CAS Number: 99420-47-0
• MDL Number: MFCD12400946
• PubChem SID: 162102036
• PubChem CID: 13612142

CALCULATED PROPERTIES

• Acid pKa: 13.145418
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47610885
• LogD (pH = 7.4): -0.47610566
• Log P: -0.47610635
• Molar Refractivity: 50.7271 cm^3
• Polarizability: 13.979997 Å^3
• Polar Surface Area: 99.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.797

Product Information

• Purity: 95+%