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

• ChemBase ID: 240645
• Molecular Formular: C7H7N5OS
• Molecular Mass: 209.22838
• Monoisotopic Mass: 209.03713087
• SMILES: n1(c(=O)c(nnc1N)c1sccc1)N
• Canonical SMILES: Nn1c(N)nnc(c1=O)c1cccs1
• InChI: InChI=1S/C7H7N5OS/c8-7-11-10-5(6(13)12(7)9)4-2-1-3-14-4/h1-3H,9H2,(H2,8,11)
• InChIKey: MQKUSFIXNVZLSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06362478
• PubChem SID: 164296555
• PubChem CID: 2546248

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.08069144
• LogD (pH = 7.4): 0.080938816
• Log P: 0.08094197
• Molar Refractivity: 52.3308 cm^3
• Polarizability: 19.117756 Å^3
• Polar Surface Area: 97.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.73

Product Information

• Purity: 95%