4-cyclohexyl-5-[1-(dimethylamino)propyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 234780
• Molecular Formular: C13H24N4S
• Molecular Mass: 268.42146
• Monoisotopic Mass: 268.17216779
• SMILES: c1(n(c(nn1)S)C1CCCCC1)C(N(C)C)CC
• Canonical SMILES: CCC(c1nnc(n1C1CCCCC1)S)N(C)C
• InChI: InChI=1S/C13H24N4S/c1-4-11(16(2)3)12-14-15-13(18)17(12)10-8-6-5-7-9-10/h10-11H,4-9H2,1-3H3,(H,15,18)
• InChIKey: NEOITBPWVCUMEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06356501
• PubChem SID: 164290690
• PubChem CID: 3749998

CALCULATED PROPERTIES

• Acid pKa: 8.172887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2408507
• LogD (pH = 7.4): 2.574371
• Log P: 2.5343468
• Molar Refractivity: 79.5106 cm^3
• Polarizability: 30.302023 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.447

Product Information

• Purity: 95%