3-[3-(methylsulfanyl)-4H-1,2,4-triazol-4-yl]aniline

• ChemBase ID: 255252
• Molecular Formular: C9H10N4S
• Molecular Mass: 206.2675
• Monoisotopic Mass: 206.06261734
• SMILES: n1(c(nnc1)SC)c1cc(N)ccc1
• Canonical SMILES: CSc1nncn1c1cccc(c1)N
• InChI: InChI=1S/C9H10N4S/c1-14-9-12-11-6-13(9)8-4-2-3-7(10)5-8/h2-6H,10H2,1H3
• InChIKey: DJVPKYSXTNUDLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(methylsulfanyl)-4H-1,2,4-triazol-4-yl]aniline
• IUPAC Traditional name: 3-[3-(methylsulfanyl)-1,2,4-triazol-4-yl]aniline
• Synonyms: 3-[3-(methylthio)-4H-1,2,4-triazol-4-yl]aniline

Database IDs

• MDL Number: MFCD09971503
• PubChem SID: 164311162
• PubChem CID: 25332429

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6885829
• LogD (pH = 7.4): 0.7225493
• Log P: 0.723
• Molar Refractivity: 71.1552 cm^3
• Polarizability: 22.584167 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.54

Product Information

• Purity: 95%