5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27925
• Molecular Formular: C11H14N4S
• Molecular Mass: 234.32066
• Monoisotopic Mass: 234.09391747
• SMILES: n1(c(nnc1S)Cc1n(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1Cc1cccn1C
• InChI: InChI=1S/C11H14N4S/c1-3-6-15-10(12-13-11(15)16)8-9-5-4-7-14(9)2/h3-5,7H,1,6,8H2,2H3,(H,13,16)
• InChIKey: JKJHALCWZBNECS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[(1-methylpyrrol-2-yl)methyl]-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03423485
• PubChem SID: 160991232
• PubChem CID: 17060521

CALCULATED PROPERTIES

• Acid pKa: 8.02152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8062527
• LogD (pH = 7.4): 1.7184577
• Log P: 1.8076731
• Molar Refractivity: 69.4671 cm^3
• Polarizability: 25.4337 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false