5-[3-(dimethylamino)phenyl]-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27932
• Molecular Formular: C11H14N4S
• Molecular Mass: 234.32066
• Monoisotopic Mass: 234.09391747
• SMILES: n1(c(nnc1S)c1cc(N(C)C)ccc1)C
• Canonical SMILES: CN(c1cccc(c1)c1nnc(n1C)S)C
• InChI: InChI=1S/C11H14N4S/c1-14(2)9-6-4-5-8(7-9)10-12-13-11(16)15(10)3/h4-7H,1-3H3,(H,13,16)
• InChIKey: QSSGFANJYVUEDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(dimethylamino)phenyl]-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[3-(dimethylamino)phenyl]-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-[3-(Dimethylamino)phenyl]-4-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04141161
• PubChem SID: 160991239
• PubChem CID: 17379243

CALCULATED PROPERTIES

• Acid pKa: 8.181958
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9740347
• LogD (pH = 7.4): 1.9638758
• Log P: 2.0282714
• Molar Refractivity: 81.139 cm^3
• Polarizability: 26.181974 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false