3-methyl-5-[(3-nitropyridin-2-yl)sulfanyl]-4H-1,2,4-triazol-4-amine

• ChemBase ID: 84702
• Molecular Formular: C8H8N6O2S
• Molecular Mass: 252.25312
• Monoisotopic Mass: 252.04294453
• SMILES: n1(c(nnc1C)Sc1ncccc1[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1cccnc1Sc1nnc(n1N)C
• InChI: InChI=1S/C8H8N6O2S/c1-5-11-12-8(13(5)9)17-7-6(14(15)16)3-2-4-10-7/h2-4H,9H2,1H3
• InChIKey: GCFLQGKHCXJVRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-[(3-nitropyridin-2-yl)sulfanyl]-4H-1,2,4-triazol-4-amine
• IUPAC Traditional name: 3-methyl-5-[(3-nitropyridin-2-yl)sulfanyl]-1,2,4-triazol-4-amine
• Synonyms: 3-methyl-5-[(3-nitro-2-pyridyl)sulphanyl]-4H-1,2,4-triazol-4-amine

Database IDs

• MDL Number: MFCD01312977
• PubChem SID: 162071818
• PubChem CID: 2794860

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.24147373
• LogD (pH = 7.4): 0.24155754
• Log P: 0.24155861
• Molar Refractivity: 67.2032 cm^3
• Polarizability: 22.942122 Å^3
• Polar Surface Area: 115.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true