(5Z)-5-[(dimethylamino)methylidene]-3-ethyl-2-[(4H-1,2,4-triazol-4-yl)amino]-1,3-thiazolidin-4-one

• ChemBase ID: 42400
• Molecular Formular: C10H16N6OS
• Molecular Mass: 268.33864
• Monoisotopic Mass: 268.11063016
• SMILES: C\1(=C\N(C)C)/C(=O)N(C(S1)Nn1cnnc1)CC
• Canonical SMILES: CCN1C(Nn2cnnc2)S/C(=C\N(C)C)/C1=O
• InChI: InChI=1S/C10H16N6OS/c1-4-16-9(17)8(5-14(2)3)18-10(16)13-15-6-11-12-7-15/h5-7,10,13H,4H2,1-3H3/b8-5-
• InChIKey: WHTMYUJZGDJECI-YVMONPNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-5-[(dimethylamino)methylidene]-3-ethyl-2-[(4H-1,2,4-triazol-4-yl)amino]-1,3-thiazolidin-4-one
• IUPAC Traditional name: (5Z)-5-[(dimethylamino)methylidene]-3-ethyl-2-(1,2,4-triazol-4-ylamino)-1,3-thiazolidin-4-one
• Synonyms: 5-[(Dimethylamino)methylene]-3-ethyl-2-(4H-1,2,4-triazol-4-ylamino)-1,3-thiazolan-4-one

Database IDs

• MDL Number: MFCD05021865
• PubChem SID: 162047163
• PubChem CID: 2764397

CALCULATED PROPERTIES

• Acid pKa: 18.558508
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0361779
• LogD (pH = 7.4): -0.77605325
• Log P: -0.7714869
• Molar Refractivity: 85.9738 cm^3
• Polarizability: 26.655514 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 °C; 266.32°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%