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

• ChemBase ID: 33667
• Molecular Formular: C11H12N4O2S
• Molecular Mass: 264.30358
• Monoisotopic Mass: 264.06809664
• SMILES: c1(n(cnn1)N)SCc1c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1CSc1nncn1N)C=O
• InChI: InChI=1S/C11H12N4O2S/c1-17-10-3-2-8(5-16)4-9(10)6-18-11-14-13-7-15(11)12/h2-5,7H,6,12H2,1H3
• InChIKey: GHYIUTXEKITELR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026901
• PubChem SID: 160996974
• PubChem CID: 25219326

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4166582
• LogD (pH = 7.4): 0.41671774
• Log P: 0.41671848
• Molar Refractivity: 75.065 cm^3
• Polarizability: 26.35212 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