6-tert-butyl-4-[(2-methylpropylidene)amino]-3-(methylsulfanyl)-4,5-dihydro-1,2,4-triazin-5-one

• ChemBase ID: 158445
• Molecular Formular: C12H20N4OS
• Molecular Mass: 268.3784
• Monoisotopic Mass: 268.13578228
• SMILES: CC(C)/C=N/n1c(=O)c(nnc1SC)C(C)(C)C
• Canonical SMILES: CSc1nnc(c(=O)n1/N=C/C(C)C)C(C)(C)C
• InChI: InChI=1S/C12H20N4OS/c1-8(2)7-13-16-10(17)9(12(3,4)5)14-15-11(16)18-6/h7-8H,1-6H3
• InChIKey: MZTLOILRKLUURT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-4-[(2-methylpropylidene)amino]-3-(methylsulfanyl)-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 6-tert-butyl-4-[(2-methylpropylidene)amino]-3-(methylsulfanyl)-1,2,4-triazin-5-one
• Synonyms: Isomethiozin; 丁嗪草酮

Database IDs

• CAS Number: 57052-04-7
• EC Number: 260-532-6
• PubChem SID: 162252581
• PubChem CID: 9576097

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.572648
• LogD (pH = 7.4): 3.5726526
• Log P: 3.5726526
• Molar Refractivity: 74.8905 cm^3
• Polarizability: 28.600922 Å^3
• Polar Surface Area: 57.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XZ3018760
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H20N4OS

DETAILS

Sigma Aldrich - 36136

Legal Information
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