4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 233897
• Molecular Formular: C12H15ClN4S
• Molecular Mass: 282.7923
• Monoisotopic Mass: 282.07059518
• SMILES: c1(n(c(nn1)S)c1ccc(cc1)Cl)C(N(C)C)C
• Canonical SMILES: Clc1ccc(cc1)n1c(S)nnc1C(N(C)C)C
• InChI: InChI=1S/C12H15ClN4S/c1-8(16(2)3)11-14-15-12(18)17(11)10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H,15,18)
• InChIKey: BNCKTFLUZGKERK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06335058
• PubChem SID: 164289807
• PubChem CID: 3856639

CALCULATED PROPERTIES

• Acid pKa: 7.654188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68456125
• LogD (pH = 7.4): 1.7975028
• Log P: 1.7711114
• Molar Refractivity: 88.8741 cm^3
• Polarizability: 30.342941 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.489

Product Information

• Purity: 95%