3-(methylsulfanyl)-1,2,4-triazine

• ChemBase ID: 65070
• Molecular Formular: C4H5N3S
• Molecular Mass: 127.1676
• Monoisotopic Mass: 127.02041818
• SMILES: c1cnc(nn1)SC
• Canonical SMILES: CSc1nccnn1
• InChI: InChI=1S/C4H5N3S/c1-8-4-5-2-3-6-7-4/h2-3H,1H3
• InChIKey: NFHGWQLAJYTULJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-1,2,4-triazine
• IUPAC Traditional name: 3-(methylsulfanyl)-1,2,4-triazine
• Synonyms: 3-(Methylthio)-2,4-triazine; 3-(Methylthio)-as-Triazine; 3-Methylthio-[1,2,4]triazine

Database IDs

• CAS Number: 28735-21-9
• MDL Number: MFCD00490024
• PubChem SID: 162030809
• PubChem CID: 321839

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3769683
• LogD (pH = 7.4): 0.37696865
• Log P: 0.37696865
• Molar Refractivity: 35.2905 cm^3
• Polarizability: 12.598329 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%; 97%