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

• ChemBase ID: 28067
• Molecular Formular: C13H18N4S
• Molecular Mass: 262.37382
• Monoisotopic Mass: 262.1252176
• SMILES: n1(c(nnc1S)c1ccc(N(CC)CC)cc1)C
• Canonical SMILES: CCN(c1ccc(cc1)c1nnc(n1C)S)CC
• InChI: InChI=1S/C13H18N4S/c1-4-17(5-2)11-8-6-10(7-9-11)12-14-15-13(18)16(12)3/h6-9H,4-5H2,1-3H3,(H,15,18)
• InChIKey: JGUIIWYUQLNIRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 669748-04-3
• MDL Number: MFCD03900773
• PubChem SID: 160991374
• PubChem CID: 3470644

CALCULATED PROPERTIES

• Acid pKa: 7.9614463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6464288
• LogD (pH = 7.4): 2.6397762
• Log P: 2.7418873
• Molar Refractivity: 90.6362 cm^3
• Polarizability: 29.865078 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.23

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%