5-(cyclohexylmethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27937
• Molecular Formular: C12H19N3S
• Molecular Mass: 237.36436
• Monoisotopic Mass: 237.12996862
• SMILES: n1(c(nnc1S)CC1CCCCC1)CC=C
• Canonical SMILES: C=CCn1c(CC2CCCCC2)nnc1S
• InChI: InChI=1S/C12H19N3S/c1-2-8-15-11(13-14-12(15)16)9-10-6-4-3-5-7-10/h2,10H,1,3-9H2,(H,14,16)
• InChIKey: NLYDNKPULSKETD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(cyclohexylmethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(cyclohexylmethyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-(cyclohexylmethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03423489
• PubChem SID: 160991244
• PubChem CID: 17060527

CALCULATED PROPERTIES

• Acid pKa: 8.145396
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0505698
• LogD (pH = 7.4): 2.9830072
• Log P: 3.0518756
• Molar Refractivity: 70.9895 cm^3
• Polarizability: 26.694815 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false