3,4-diamino-6-(2-phenylethyl)-4,5-dihydro-1,2,4-triazin-5-one

• ChemBase ID: 250042
• Molecular Formular: C11H13N5O
• Molecular Mass: 231.25382
• Monoisotopic Mass: 231.11201006
• SMILES: n1(c(=O)c(nnc1N)CCc1ccccc1)N
• Canonical SMILES: Nc1nnc(c(=O)n1N)CCc1ccccc1
• InChI: InChI=1S/C11H13N5O/c12-11-15-14-9(10(17)16(11)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7,13H2,(H2,12,15)
• InChIKey: ZINFLYVMNNCCAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diamino-6-(2-phenylethyl)-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 3,4-diamino-6-(2-phenylethyl)-1,2,4-triazin-5-one
• Synonyms: 3,4-diamino-6-(2-phenylethyl)-1,2,4-triazin-5(4H)-one

Database IDs

• MDL Number: MFCD06655312
• PubChem SID: 164305952
• PubChem CID: 4962893

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7899221
• LogD (pH = 7.4): 0.7901855
• Log P: 0.7901889
• Molar Refractivity: 64.4978 cm^3
• Polarizability: 23.970137 Å^3
• Polar Surface Area: 97.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 1.18

Product Information

• Purity: 95%