3-{[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-4-methoxybenzaldehyde

• ChemBase ID: 33668
• Molecular Formular: C12H14N4O2S
• Molecular Mass: 278.33016
• Monoisotopic Mass: 278.08374671
• SMILES: n1(c(nnc1C)SCc1c(ccc(c1)C=O)OC)N
• Canonical SMILES: COc1ccc(cc1CSc1nnc(n1N)C)C=O
• InChI: InChI=1S/C12H14N4O2S/c1-8-14-15-12(16(8)13)19-7-10-5-9(6-17)3-4-11(10)18-2/h3-6H,7,13H2,1-2H3
• InChIKey: VEFDLGJHMZAHJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-{[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-4-methoxybenzaldehyde
• Synonyms: 3-{[(4-Amino-5-methyl-4H-1,2,4-triazol-3-yl)thio]-methyl}-4-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD12026902
• PubChem SID: 160996975
• PubChem CID: 25219327

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.53965384
• LogD (pH = 7.4): 0.5397816
• Log P: 0.53978324
• Molar Refractivity: 79.5057 cm^3
• Polarizability: 28.108297 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false