3-[(1H-1,2,3,4-tetrazol-5-yl)amino]cyclohex-2-en-1-one

• ChemBase ID: 5498
• Molecular Formular: C7H9N5O
• Molecular Mass: 179.17926
• Monoisotopic Mass: 179.08070993
• SMILES: O=C1C=C(CCC1)Nc1nnn[nH]1
• Canonical SMILES: O=C1CCCC(=C1)Nc1nnn[nH]1
• InChI: InChI=1S/C7H9N5O/c13-6-3-1-2-5(4-6)8-7-9-11-12-10-7/h4H,1-3H2,(H2,8,9,10,11,12)
• InChIKey: REZXFQGPXQJVJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1H-1,2,3,4-tetrazol-5-yl)amino]cyclohex-2-en-1-one
• IUPAC Traditional name: 3-(1H-1,2,3,4-tetrazol-5-ylamino)cyclohex-2-en-1-one
• Synonyms: 3-(1H-tetrazol-5-ylamino)cyclohex-2-en-1-one

Database IDs

• PubChem SID: 99444336; 160968926
• PubChem CID: 1503946

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5792966
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8558158
• LogD (pH = 7.4): -1.5527484
• Log P: 0.03360512
• Molar Refractivity: 51.1114 cm^3
• Polarizability: 16.773462 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.22
• LOG S: -2.23
• Solubility (Water): 1.05e+00 g/l

DETAILS

DrugBank - DB07865

Drug information: experimental