6-chloro-3-(methylsulfanyl)-1,2,4-triazin-5-amine

• ChemBase ID: 801511
• Molecular Formular: C4H5ClN4S
• Molecular Mass: 176.6273
• Monoisotopic Mass: 175.99234486
• SMILES: n1nc(nc(c1Cl)N)SC
• Canonical SMILES: CSc1nnc(c(n1)N)Cl
• InChI: InChI=1S/C4H5ClN4S/c1-10-4-7-3(6)2(5)8-9-4/h1H3,(H2,6,7,9)
• InChIKey: DLRWEKTUAOZPFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(methylsulfanyl)-1,2,4-triazin-5-amine
• IUPAC Traditional name: 6-chloro-3-(methylsulfanyl)-1,2,4-triazin-5-amine
• Synonyms: 6-CHLORO-3-(METHYLTHIO)-1,2,4-TRIAZIN-5-AMINE

CALCULATED PROPERTIES

• Acid pKa: 16.320374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9665291
• LogD (pH = 7.4): 0.9667197
• Log P: 0.9667221
• Molar Refractivity: 46.1705 cm^3
• Polarizability: 15.791543 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%