4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzaldehyde hydrochloride

• ChemBase ID: 30749
• Molecular Formular: C11H12ClN3O2
• Molecular Mass: 253.68488
• Monoisotopic Mass: 253.06180432
• SMILES: n1cnn(c1)Cc1c(ccc(c1)C=O)OC.Cl
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)C=O.Cl
• InChI: InChI=1S/C11H11N3O2.ClH/c1-16-11-3-2-9(6-15)4-10(11)5-14-8-12-7-13-14;/h2-4,6-8H,5H2,1H3;1H
• InChIKey: CSUVEOYHXFDRRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzaldehyde hydrochloride
• IUPAC Traditional name: 4-methoxy-3-(1,2,4-triazol-1-ylmethyl)benzaldehyde hydrochloride
• Synonyms: 4-Methoxy-3-[1,2,4]triazol-1-ylmethyl-benzaldehyde hydrochloride

Database IDs

• MDL Number: MFCD09864208
• PubChem SID: 160994056
• PubChem CID: 46736446

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.99366826
• LogD (pH = 7.4): 0.9938876
• Log P: 0.9938904
• Molar Refractivity: 71.7953 cm^3
• Polarizability: 22.0415 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false