5-amino-1-{[(propan-2-yl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 50915
• Molecular Formular: C8H14N6O2
• Molecular Mass: 226.23576
• Monoisotopic Mass: 226.11782372
• SMILES: c1(c(n(nn1)CC(=O)NC(C)C)N)C(=O)N
• Canonical SMILES: CC(NC(=O)Cn1nnc(c1N)C(=O)N)C
• InChI: InChI=1S/C8H14N6O2/c1-4(2)11-5(15)3-14-7(9)6(8(10)16)12-13-14/h4H,3,9H2,1-2H3,(H2,10,16)(H,11,15)
• InChIKey: OTFURZJNCACWRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-{[(propan-2-yl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1-[(isopropylcarbamoyl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 5-Amino-1-(isopropylcarbamoyl-methyl)-1H-[1,2,3] triazole-4-carboxylic acid amide

Database IDs

• MDL Number: MFCD14707639
• PubChem SID: 162055678
• PubChem CID: 46949908

CALCULATED PROPERTIES

• Acid pKa: 13.112401
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1648166
• LogD (pH = 7.4): -1.1648139
• Log P: -1.1648146
• Molar Refractivity: 67.9494 cm^3
• Polarizability: 20.824575 Å^3
• Polar Surface Area: 128.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false