2-({5-[(phenylamino)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetohydrazide

• ChemBase ID: 60467
• Molecular Formular: C14H18N6OS
• Molecular Mass: 318.39732
• Monoisotopic Mass: 318.12628023
• SMILES: n1(c(nnc1CNc1ccccc1)SCC(=O)NN)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC(=O)NN)CNc1ccccc1
• InChI: InChI=1S/C14H18N6OS/c1-2-8-20-12(9-16-11-6-4-3-5-7-11)18-19-14(20)22-10-13(21)17-15/h2-7,16H,1,8-10,15H2,(H,17,21)
• InChIKey: WRSYYHZTEFEHOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[(phenylamino)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetohydrazide
• IUPAC Traditional name: 2-({5-[(phenylamino)methyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}sulfanyl)acetohydrazide
• Synonyms: 2-{[4-Allyl-5-(anilinomethyl)-4H-1,2,4-triazol-3-yl]thio}acetohydrazide

Database IDs

• MDL Number: MFCD02255645
• PubChem SID: 162026208
• PubChem CID: 56760755

CALCULATED PROPERTIES

• Acid pKa: 12.117775
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.49215958
• LogD (pH = 7.4): 0.49531785
• Log P: 0.49536598
• Molar Refractivity: 92.1925 cm^3
• Polarizability: 33.521896 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false