3-[(E)-2-(furan-2-ylmethylidene)hydrazin-1-yl]-5H,6H,7H,8H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione

• ChemBase ID: 186920
• Molecular Formular: C10H7N7O3
• Molecular Mass: 273.20768
• Monoisotopic Mass: 273.06103712
• SMILES: c12[nH]c(=O)[nH]c(=O)c1nnc(n2)N/N=C/c1occc1
• Canonical SMILES: O=c1[nH]c2nc(N/N=C/c3ccco3)nnc2c(=O)[nH]1
• InChI: InChI=1S/C10H7N7O3/c18-8-6-7(13-10(19)14-8)12-9(17-15-6)16-11-4-5-2-1-3-20-5/h1-4H,(H3,12,13,14,16,17,18,19)/b11-4+
• InChIKey: VNFNYPYNAMUXGX-NYYWCZLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-2-(furan-2-ylmethylidene)hydrazin-1-yl]-5H,6H,7H,8H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione
• IUPAC Traditional name: 3-[(E)-2-(furan-2-ylmethylidene)hydrazin-1-yl]-5H,7H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione

Database IDs

• PubChem SID: 164242830
• PubChem CID: 7730967

CALCULATED PROPERTIES

• Acid pKa: 5.5795245
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.78357035
• LogD (pH = 7.4): -0.46991038
• Log P: 1.0403748
• Molar Refractivity: 70.9038 cm^3
• Polarizability: 23.277 Å^3
• Polar Surface Area: 134.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds